REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2arx_1_B DATA FIRST_RESID 1 DATA SEQUENCE QDSLSFGFPT FPSDQKNLIF QGDAQIKNNA VQLTKTDSNG NPVASTVGRI DATA SEQUENCE LFSAQVHLWE KSSSRVANFQ SQFSFSLKSP LSNGADGIAF FIAPPDTTIP DATA SEQUENCE SGSGGGLLGL FAPGTAQNTS ANQVIAVEFD TFYAQDSNTW DPNYPHIGID DATA SEQUENCE VNSIRSVKTV KWDRRDGQSL NVLVTFNPST RNLDVVATYS DGTRYEVSYE DATA SEQUENCE VDVRSVLPEW VRVGFSAASG EQYQTHTLES WSFTSTLLYT A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.115 176.000 0.191 0.000 1.003 1 Q CA 0.000 55.937 55.803 0.223 0.000 1.022 1 Q CB 0.000 28.849 28.738 0.185 0.000 1.108 2 D N 0.930 121.403 120.400 0.122 0.000 2.224 2 D HA -0.005 4.762 4.640 0.213 0.000 0.205 2 D C 0.165 176.483 176.300 0.031 0.000 0.965 2 D CA 1.774 55.802 54.000 0.046 0.000 0.852 2 D CB 0.417 41.220 40.800 0.004 0.000 0.947 2 D HN 0.589 nan 8.370 nan 0.000 0.494 3 S N -0.333 115.404 115.700 0.060 0.000 2.536 3 S HA 0.655 5.253 4.470 0.213 0.000 0.287 3 S C -0.976 173.681 174.600 0.096 0.000 1.101 3 S CA -1.004 57.230 58.200 0.056 0.000 0.950 3 S CB 2.539 65.753 63.200 0.023 0.000 1.056 3 S HN 0.031 nan 8.310 nan 0.000 0.481 4 L N 1.296 122.586 121.223 0.112 0.000 2.445 4 L HA 0.895 5.363 4.340 0.213 0.000 0.262 4 L C -0.948 175.982 176.870 0.100 0.000 0.974 4 L CA 0.167 55.103 54.840 0.161 0.000 0.822 4 L CB 2.176 44.396 42.059 0.267 0.000 1.339 4 L HN 1.013 nan 8.230 nan 0.000 0.409 5 S N 3.292 119.034 115.700 0.070 0.000 2.535 5 S HA 0.885 5.483 4.470 0.213 0.000 0.272 5 S C -1.636 172.923 174.600 -0.067 0.000 1.149 5 S CA -0.413 57.730 58.200 -0.096 0.000 0.888 5 S CB 0.847 63.985 63.200 -0.103 0.000 1.110 5 S HN 0.794 nan 8.310 nan 0.000 0.463 6 F N 0.465 120.282 119.950 -0.222 0.000 2.654 6 F HA 0.894 5.546 4.527 0.207 0.000 0.308 6 F C -0.305 175.280 175.800 -0.358 0.000 1.108 6 F CA -0.670 57.109 58.000 -0.368 0.000 0.957 6 F CB 1.028 39.635 39.000 -0.655 0.000 1.309 6 F HN 0.752 nan 8.300 nan 0.000 0.446 7 G N 1.189 109.897 108.800 -0.153 0.000 2.687 7 G HA2 0.627 4.714 3.960 0.213 0.000 0.301 7 G HA3 0.627 4.714 3.960 0.213 0.000 0.301 7 G C -2.367 172.392 174.900 -0.234 0.000 1.416 7 G CA -0.717 44.305 45.100 -0.130 0.000 1.005 7 G HN 0.516 nan 8.290 nan 0.000 0.509 8 F N 2.773 122.681 119.950 -0.070 0.000 2.359 8 F HA 0.358 5.027 4.527 0.238 0.000 0.370 8 F C -1.688 173.967 175.800 -0.241 0.000 1.077 8 F CA -2.120 55.736 58.000 -0.240 0.000 1.136 8 F CB 2.738 41.401 39.000 -0.562 0.000 1.387 8 F HN 0.298 nan 8.300 nan 0.000 0.468 9 P HA -0.059 nan 4.420 nan 0.000 0.218 9 P C 0.343 177.638 177.300 -0.008 0.000 1.149 9 P CA 1.298 64.403 63.100 0.008 0.000 0.817 9 P CB 0.267 31.969 31.700 0.003 0.000 0.785 10 T N -5.221 109.288 114.554 -0.075 0.000 2.754 10 T HA 0.539 5.016 4.350 0.213 0.000 0.296 10 T C -1.365 173.229 174.700 -0.176 0.000 1.205 10 T CA -0.731 61.348 62.100 -0.035 0.000 1.009 10 T CB 0.803 69.715 68.868 0.073 0.000 1.368 10 T HN -0.300 nan 8.240 nan 0.000 0.509 11 F N 1.376 121.454 119.950 0.214 0.000 2.564 11 F HA 0.487 5.154 4.527 0.233 0.000 0.361 11 F C -2.592 173.319 175.800 0.185 0.000 1.161 11 F CA -2.092 56.048 58.000 0.232 0.000 1.198 11 F CB 1.329 40.431 39.000 0.170 0.000 1.424 11 F HN 0.297 nan 8.300 nan 0.000 0.517 12 P HA 0.132 nan 4.420 nan 0.000 0.270 12 P C 0.898 178.331 177.300 0.221 0.000 1.223 12 P CA 0.484 63.711 63.100 0.212 0.000 0.785 12 P CB 0.903 32.699 31.700 0.160 0.000 0.923 13 S N 1.102 116.893 115.700 0.152 0.000 2.400 13 S HA -0.183 4.414 4.470 0.213 0.000 0.232 13 S C 1.036 175.711 174.600 0.125 0.000 1.025 13 S CA 1.533 59.804 58.200 0.118 0.000 0.993 13 S CB -0.991 62.251 63.200 0.068 0.000 0.808 13 S HN 0.593 nan 8.310 nan 0.000 0.478 14 D N 1.844 122.320 120.400 0.127 0.000 2.435 14 D HA 0.287 5.054 4.640 0.213 0.000 0.230 14 D C -0.360 176.043 176.300 0.172 0.000 1.215 14 D CA -0.106 53.966 54.000 0.121 0.000 0.947 14 D CB 0.184 41.038 40.800 0.090 0.000 1.048 14 D HN 0.167 nan 8.370 nan 0.000 0.512 15 Q N 2.746 122.672 119.800 0.209 0.000 2.345 15 Q HA 0.363 4.831 4.340 0.213 0.000 0.268 15 Q C 0.285 176.406 176.000 0.202 0.000 1.054 15 Q CA -0.713 55.252 55.803 0.270 0.000 0.835 15 Q CB 2.139 31.122 28.738 0.409 0.000 1.339 15 Q HN 0.346 nan 8.270 nan 0.000 0.447 16 K N 0.494 120.988 120.400 0.157 0.000 2.511 16 K HA 0.212 4.659 4.320 0.213 0.000 0.206 16 K C 0.280 176.880 176.600 0.001 0.000 1.333 16 K CA 0.185 56.517 56.287 0.075 0.000 0.957 16 K CB 0.804 33.330 32.500 0.043 0.000 1.172 16 K HN 0.392 nan 8.250 nan 0.000 0.547 17 N N 1.067 119.760 118.700 -0.012 0.000 2.279 17 N HA 0.177 5.045 4.740 0.213 0.000 0.226 17 N C -0.298 175.030 175.510 -0.303 0.000 1.126 17 N CA 0.114 53.018 53.050 -0.243 0.000 0.846 17 N CB 0.983 39.234 38.487 -0.393 0.000 1.050 17 N HN 0.075 nan 8.380 nan 0.000 0.502 18 L N 1.005 122.133 121.223 -0.158 0.000 2.346 18 L HA 0.553 5.021 4.340 0.213 0.000 0.276 18 L C -0.079 176.542 176.870 -0.414 0.000 1.006 18 L CA -0.705 53.946 54.840 -0.316 0.000 0.817 18 L CB 2.260 44.026 42.059 -0.488 0.000 1.272 18 L HN -0.184 nan 8.230 nan 0.000 0.421 19 I N 2.604 122.947 120.570 -0.378 0.000 2.315 19 I HA 0.264 4.562 4.170 0.213 0.000 0.291 19 I C -0.745 175.178 176.117 -0.323 0.000 1.006 19 I CA -0.209 60.947 61.300 -0.241 0.000 1.265 19 I CB 0.829 38.742 38.000 -0.144 0.000 1.387 19 I HN 0.315 nan 8.210 nan 0.000 0.475 20 F N 5.004 124.940 119.950 -0.023 0.000 2.408 20 F HA 0.436 5.107 4.527 0.240 0.000 0.344 20 F C 0.360 176.144 175.800 -0.026 0.000 1.112 20 F CA -0.342 57.642 58.000 -0.026 0.000 1.096 20 F CB 1.103 40.085 39.000 -0.029 0.000 1.129 20 F HN 0.376 nan 8.300 nan 0.000 0.486 21 Q N 1.764 121.644 119.800 0.133 0.000 2.375 21 Q HA 0.613 5.080 4.340 0.213 0.000 0.271 21 Q C 0.383 176.411 176.000 0.046 0.000 1.074 21 Q CA -0.564 55.277 55.803 0.064 0.000 0.808 21 Q CB 2.555 31.306 28.738 0.022 0.000 1.327 21 Q HN 0.909 nan 8.270 nan 0.000 0.441 22 G N 2.392 111.204 108.800 0.020 0.000 2.531 22 G HA2 -0.288 3.799 3.960 0.213 0.000 0.274 22 G HA3 -0.288 3.799 3.960 0.213 0.000 0.274 22 G C -0.110 174.792 174.900 0.004 0.000 1.159 22 G CA 0.239 45.339 45.100 0.000 0.000 0.969 22 G HN 0.728 nan 8.290 nan 0.000 0.554 23 D N 1.897 122.294 120.400 -0.005 0.000 2.339 23 D HA 0.407 5.174 4.640 0.213 0.000 0.217 23 D C 1.492 177.789 176.300 -0.004 0.000 1.050 23 D CA 0.854 54.847 54.000 -0.012 0.000 0.856 23 D CB -0.078 40.711 40.800 -0.018 0.000 0.922 23 D HN 0.889 nan 8.370 nan 0.000 0.518 24 A N 1.599 124.440 122.820 0.036 0.000 2.546 24 A HA 0.243 4.690 4.320 0.213 0.000 0.243 24 A C 0.540 178.149 177.584 0.041 0.000 1.063 24 A CA 0.360 52.447 52.037 0.083 0.000 0.757 24 A CB 0.053 19.155 19.000 0.171 0.000 0.991 24 A HN 0.262 nan 8.150 nan 0.000 0.503 25 Q N 1.403 121.186 119.800 -0.028 0.000 2.687 25 Q HA 0.584 5.052 4.340 0.213 0.000 0.295 25 Q C -1.556 174.381 176.000 -0.106 0.000 0.920 25 Q CA -1.066 54.601 55.803 -0.228 0.000 0.766 25 Q CB 0.802 29.401 28.738 -0.232 0.000 1.467 25 Q HN 0.420 nan 8.270 nan 0.000 0.415 26 I N 1.529 122.014 120.570 -0.142 0.000 2.365 26 I HA 0.421 4.719 4.170 0.213 0.000 0.291 26 I C -0.655 175.457 176.117 -0.008 0.000 1.004 26 I CA -0.409 60.883 61.300 -0.013 0.000 1.311 26 I CB 0.910 38.946 38.000 0.060 0.000 1.401 26 I HN 0.555 nan 8.210 nan 0.000 0.491 27 K N 4.501 124.917 120.400 0.026 0.000 2.553 27 K HA 0.339 4.787 4.320 0.213 0.000 0.250 27 K C -0.292 176.343 176.600 0.059 0.000 0.953 27 K CA -0.953 55.351 56.287 0.030 0.000 0.800 27 K CB 1.728 34.236 32.500 0.014 0.000 1.243 27 K HN 0.724 nan 8.250 nan 0.000 0.435 28 N N 3.123 121.860 118.700 0.062 0.000 2.714 28 N HA -0.211 4.657 4.740 0.213 0.000 0.253 28 N C -0.359 175.216 175.510 0.108 0.000 1.024 28 N CA 1.004 54.099 53.050 0.074 0.000 0.726 28 N CB -1.104 37.421 38.487 0.063 0.000 0.908 28 N HN 0.905 nan 8.380 nan 0.000 0.542 29 N N -3.271 115.510 118.700 0.135 0.000 2.753 29 N HA -0.228 4.639 4.740 0.213 0.000 0.251 29 N C -0.025 175.652 175.510 0.278 0.000 1.097 29 N CA 1.557 54.725 53.050 0.195 0.000 0.786 29 N CB -1.131 37.449 38.487 0.155 0.000 1.137 29 N HN 0.806 nan 8.380 nan 0.000 0.566 30 A N -0.794 122.161 122.820 0.224 0.000 2.556 30 A HA 0.714 5.162 4.320 0.213 0.000 0.294 30 A C -0.220 177.387 177.584 0.039 0.000 1.091 30 A CA -0.501 51.664 52.037 0.213 0.000 0.704 30 A CB 1.890 20.983 19.000 0.156 0.000 1.300 30 A HN -0.032 nan 8.150 nan 0.000 0.406 31 V N 2.532 122.338 119.914 -0.179 0.000 2.406 31 V HA 0.288 4.536 4.120 0.213 0.000 0.272 31 V C -0.472 175.557 176.094 -0.108 0.000 1.043 31 V CA -0.386 61.772 62.300 -0.236 0.000 0.915 31 V CB 1.221 32.725 31.823 -0.532 0.000 0.988 31 V HN 0.785 nan 8.190 nan 0.000 0.466 32 Q N 4.927 124.704 119.800 -0.039 0.000 2.430 32 Q HA 0.397 4.865 4.340 0.213 0.000 0.245 32 Q C 0.758 176.760 176.000 0.003 0.000 1.021 32 Q CA -0.206 55.598 55.803 0.002 0.000 0.867 32 Q CB 1.651 30.398 28.738 0.014 0.000 1.210 32 Q HN 0.685 nan 8.270 nan 0.000 0.487 33 L N 0.795 122.020 121.223 0.003 0.000 2.093 33 L HA -0.087 4.381 4.340 0.213 0.000 0.208 33 L C 1.154 178.022 176.870 -0.003 0.000 1.085 33 L CA 1.130 55.961 54.840 -0.014 0.000 0.755 33 L CB -0.216 41.809 42.059 -0.058 0.000 0.904 33 L HN 0.476 nan 8.230 nan 0.000 0.435 34 T N -2.375 112.207 114.554 0.048 0.000 2.929 34 T HA 0.273 4.751 4.350 0.213 0.000 0.284 34 T C -0.228 174.502 174.700 0.050 0.000 1.014 34 T CA -0.900 61.233 62.100 0.055 0.000 1.051 34 T CB 2.283 71.243 68.868 0.153 0.000 1.028 34 T HN -0.037 nan 8.240 nan 0.000 0.485 35 K N 1.370 121.782 120.400 0.020 0.000 2.436 35 K HA 0.301 4.748 4.320 0.213 0.000 0.275 35 K C -0.101 176.498 176.600 -0.001 0.000 0.999 35 K CA -0.144 56.142 56.287 -0.002 0.000 0.980 35 K CB 0.132 32.619 32.500 -0.021 0.000 0.919 35 K HN 0.937 nan 8.250 nan 0.000 0.484 36 T N 0.468 115.016 114.554 -0.011 0.000 2.900 36 T HA 0.266 4.743 4.350 0.213 0.000 0.295 36 T C -0.485 174.198 174.700 -0.029 0.000 1.044 36 T CA -1.110 60.981 62.100 -0.015 0.000 0.995 36 T CB 1.398 70.269 68.868 0.004 0.000 1.072 36 T HN 0.671 nan 8.240 nan 0.000 0.473 37 D N 1.099 121.476 120.400 -0.038 0.000 2.325 37 D HA 0.187 4.955 4.640 0.213 0.000 0.262 37 D C 1.755 178.041 176.300 -0.023 0.000 1.263 37 D CA -0.004 53.973 54.000 -0.037 0.000 1.020 37 D CB -0.029 40.743 40.800 -0.046 0.000 1.117 37 D HN 0.538 nan 8.370 nan 0.000 0.545 38 S N -1.319 114.368 115.700 -0.021 0.000 2.419 38 S HA -0.162 4.435 4.470 0.213 0.000 0.233 38 S C 1.114 175.710 174.600 -0.008 0.000 1.016 38 S CA 0.532 58.723 58.200 -0.014 0.000 0.974 38 S CB -0.582 62.610 63.200 -0.014 0.000 0.786 38 S HN 0.478 nan 8.310 nan 0.000 0.492 39 N N 1.356 120.052 118.700 -0.007 0.000 2.336 39 N HA 0.182 5.050 4.740 0.213 0.000 0.189 39 N C 1.145 176.658 175.510 0.005 0.000 1.113 39 N CA 0.728 53.779 53.050 0.000 0.000 0.858 39 N CB 0.422 38.909 38.487 0.001 0.000 0.970 39 N HN 0.683 nan 8.380 nan 0.000 0.471 40 G N 1.162 109.963 108.800 0.003 0.000 2.136 40 G HA2 -0.262 3.826 3.960 0.213 0.000 0.242 40 G HA3 -0.262 3.826 3.960 0.213 0.000 0.242 40 G C -0.305 174.605 174.900 0.016 0.000 0.989 40 G CA -0.281 44.826 45.100 0.011 0.000 0.682 40 G HN 0.407 nan 8.290 nan 0.000 0.522 41 N N 1.889 120.592 118.700 0.006 0.000 2.498 41 N HA 0.481 5.348 4.740 0.213 0.000 0.287 41 N C -2.333 173.174 175.510 -0.005 0.000 1.097 41 N CA -1.507 51.551 53.050 0.013 0.000 0.973 41 N CB 1.797 40.287 38.487 0.005 0.000 1.153 41 N HN 0.132 nan 8.380 nan 0.000 0.472 42 P HA 0.024 nan 4.420 nan 0.000 0.271 42 P C -0.687 176.487 177.300 -0.210 0.000 1.218 42 P CA -0.163 62.955 63.100 0.031 0.000 0.780 42 P CB 1.087 32.906 31.700 0.198 0.000 0.901 43 V N -1.285 118.484 119.914 -0.243 0.000 3.074 43 V HA 0.872 5.120 4.120 0.213 0.000 0.314 43 V C -0.112 175.801 176.094 -0.300 0.000 1.117 43 V CA -1.363 60.659 62.300 -0.464 0.000 1.014 43 V CB 1.244 32.917 31.823 -0.249 0.000 1.057 43 V HN 0.721 nan 8.190 nan 0.000 0.438 44 A N 0.986 123.621 122.820 -0.309 0.000 2.296 44 A HA 0.658 5.105 4.320 0.213 0.000 0.264 44 A C 0.828 178.400 177.584 -0.019 0.000 1.097 44 A CA 0.347 52.375 52.037 -0.015 0.000 0.811 44 A CB -0.102 18.932 19.000 0.058 0.000 1.072 44 A HN 2.199 nan 8.150 nan 0.000 0.495 45 S N -0.795 114.912 115.700 0.011 0.000 3.527 45 S HA -0.099 4.499 4.470 0.213 0.000 0.409 45 S C -0.069 174.522 174.600 -0.014 0.000 0.900 45 S CA 1.115 59.312 58.200 -0.005 0.000 1.320 45 S CB -1.494 61.698 63.200 -0.013 0.000 0.915 45 S HN 1.674 nan 8.310 nan 0.000 0.575 46 T N 0.650 115.199 114.554 -0.008 0.000 2.956 46 T HA 0.666 5.143 4.350 0.213 0.000 0.312 46 T C -1.007 173.674 174.700 -0.032 0.000 1.151 46 T CA -0.436 61.655 62.100 -0.016 0.000 1.024 46 T CB 1.612 70.476 68.868 -0.006 0.000 1.140 46 T HN 0.315 nan 8.240 nan 0.000 0.473 47 V N 2.524 122.412 119.914 -0.044 0.000 2.888 47 V HA 0.945 5.193 4.120 0.213 0.000 0.309 47 V C 0.353 176.411 176.094 -0.060 0.000 1.114 47 V CA -0.435 61.823 62.300 -0.070 0.000 0.940 47 V CB 1.991 33.772 31.823 -0.070 0.000 1.021 47 V HN 1.258 nan 8.190 nan 0.000 0.426 48 G N 3.286 112.040 108.800 -0.076 0.000 2.720 48 G HA2 0.820 4.908 3.960 0.213 0.000 0.295 48 G HA3 0.820 4.908 3.960 0.213 0.000 0.295 48 G C -1.594 173.278 174.900 -0.047 0.000 1.437 48 G CA -0.808 44.268 45.100 -0.040 0.000 0.886 48 G HN 0.621 nan 8.290 nan 0.000 0.509 49 R N -0.279 120.218 120.500 -0.005 0.000 2.710 49 R HA 0.683 5.150 4.340 0.213 0.000 0.270 49 R C -0.958 175.356 176.300 0.023 0.000 1.021 49 R CA -0.940 55.172 56.100 0.021 0.000 0.889 49 R CB 2.397 32.714 30.300 0.030 0.000 1.243 49 R HN 0.752 nan 8.270 nan 0.000 0.464 50 I N -1.344 119.229 120.570 0.005 0.000 2.865 50 I HA 0.681 4.978 4.170 0.213 0.000 0.302 50 I C -1.316 174.749 176.117 -0.087 0.000 1.140 50 I CA -1.204 60.019 61.300 -0.128 0.000 1.021 50 I CB 2.268 40.119 38.000 -0.248 0.000 1.233 50 I HN 0.372 nan 8.210 nan 0.000 0.427 51 L N 3.741 124.892 121.223 -0.121 0.000 2.445 51 L HA 0.494 4.961 4.340 0.213 0.000 0.262 51 L C -1.020 175.857 176.870 0.013 0.000 0.974 51 L CA -0.603 54.195 54.840 -0.071 0.000 0.822 51 L CB 2.572 44.557 42.059 -0.123 0.000 1.339 51 L HN 0.556 nan 8.230 nan 0.000 0.409 52 F N 0.940 120.877 119.950 -0.022 0.000 2.443 52 F HA 0.122 4.764 4.527 0.192 0.000 0.353 52 F C 1.534 177.248 175.800 -0.143 0.000 1.101 52 F CA 0.315 58.232 58.000 -0.138 0.000 1.226 52 F CB 1.547 40.335 39.000 -0.354 0.000 1.140 52 F HN 0.654 nan 8.300 nan 0.000 0.557 53 S N 4.236 119.486 115.700 -0.750 0.000 2.368 53 S HA 0.003 4.601 4.470 0.213 0.000 0.225 53 S C 1.079 175.474 174.600 -0.341 0.000 1.030 53 S CA 0.394 58.306 58.200 -0.480 0.000 0.999 53 S CB -0.858 62.063 63.200 -0.465 0.000 0.844 53 S HN 0.837 nan 8.310 nan 0.000 0.459 54 A N 2.162 124.727 122.820 -0.426 0.000 2.488 54 A HA 0.329 4.776 4.320 0.213 0.000 0.249 54 A C 0.279 177.947 177.584 0.140 0.000 1.083 54 A CA -0.369 51.651 52.037 -0.028 0.000 0.768 54 A CB -0.036 19.078 19.000 0.189 0.000 1.017 54 A HN 0.622 nan 8.150 nan 0.000 0.496 55 Q N 0.768 120.653 119.800 0.140 0.000 2.340 55 Q HA 0.424 4.892 4.340 0.213 0.000 0.249 55 Q C -0.668 175.560 176.000 0.381 0.000 0.957 55 Q CA -0.384 55.558 55.803 0.232 0.000 0.882 55 Q CB 1.419 30.289 28.738 0.221 0.000 1.235 55 Q HN 0.530 nan 8.270 nan 0.000 0.439 56 V N 1.746 121.834 119.914 0.291 0.000 2.427 56 V HA 0.095 4.343 4.120 0.213 0.000 0.286 56 V C -0.290 175.844 176.094 0.066 0.000 1.034 56 V CA -0.510 61.921 62.300 0.218 0.000 0.893 56 V CB 1.135 33.041 31.823 0.138 0.000 0.982 56 V HN 0.735 nan 8.190 nan 0.000 0.452 57 H N 4.045 122.914 119.070 -0.336 0.000 2.969 57 H HA 0.174 4.857 4.556 0.211 0.000 0.269 57 H C 0.739 175.837 175.328 -0.383 0.000 1.223 57 H CA -0.704 54.795 56.048 -0.914 0.000 1.400 57 H CB 1.031 30.081 29.762 -1.187 0.000 1.500 57 H HN 0.628 nan 8.280 nan 0.000 0.486 58 L N 7.191 128.346 121.223 -0.112 0.000 2.072 58 L HA 0.019 4.486 4.340 0.213 0.000 0.205 58 L C -0.016 176.951 176.870 0.162 0.000 1.079 58 L CA 1.017 55.911 54.840 0.089 0.000 0.752 58 L CB 0.035 42.219 42.059 0.210 0.000 0.906 58 L HN 0.628 nan 8.230 nan 0.000 0.436 59 W N -1.275 119.900 121.300 -0.209 0.000 3.074 59 W HA 0.500 5.285 4.660 0.207 0.000 0.332 59 W C -1.169 175.175 176.519 -0.292 0.000 1.253 59 W CA -0.993 56.223 57.345 -0.215 0.000 1.180 59 W CB 0.647 30.069 29.460 -0.063 0.000 1.445 59 W HN -0.054 nan 8.180 nan 0.000 0.573 60 E N 2.179 122.304 120.200 -0.125 0.000 2.255 60 E HA 0.157 4.634 4.350 0.213 0.000 0.256 60 E C 0.708 177.345 176.600 0.061 0.000 0.887 60 E CA -0.340 55.946 56.400 -0.191 0.000 0.782 60 E CB 2.393 31.951 29.700 -0.238 0.000 1.214 60 E HN 0.543 nan 8.360 nan 0.000 0.417 61 K N 2.164 122.559 120.400 -0.009 0.000 2.063 61 K HA -0.163 4.285 4.320 0.213 0.000 0.208 61 K C 1.717 178.407 176.600 0.149 0.000 1.048 61 K CA 2.118 58.522 56.287 0.195 0.000 0.928 61 K CB 0.024 32.595 32.500 0.119 0.000 0.713 61 K HN 0.490 nan 8.250 nan 0.000 0.442 62 S N -0.193 115.563 115.700 0.093 0.000 2.423 62 S HA -0.101 4.497 4.470 0.213 0.000 0.231 62 S C 1.779 176.442 174.600 0.106 0.000 1.014 62 S CA 1.326 59.582 58.200 0.093 0.000 0.965 62 S CB -0.150 63.098 63.200 0.080 0.000 0.785 62 S HN 0.402 nan 8.310 nan 0.000 0.495 63 S N -0.390 115.378 115.700 0.114 0.000 2.539 63 S HA 0.371 4.968 4.470 0.213 0.000 0.221 63 S C 0.560 175.275 174.600 0.191 0.000 0.987 63 S CA 0.196 58.489 58.200 0.154 0.000 0.929 63 S CB -0.220 63.067 63.200 0.144 0.000 0.832 63 S HN 0.467 nan 8.310 nan 0.000 0.492 64 S N 0.932 116.732 115.700 0.168 0.000 3.587 64 S HA -0.161 4.437 4.470 0.213 0.000 0.337 64 S C 0.081 174.781 174.600 0.167 0.000 1.119 64 S CA 0.598 58.902 58.200 0.174 0.000 0.976 64 S CB -1.430 61.862 63.200 0.152 0.000 0.922 64 S HN 0.730 nan 8.310 nan 0.000 0.503 65 R N -0.132 120.436 120.500 0.114 0.000 2.668 65 R HA 0.739 5.206 4.340 0.213 0.000 0.279 65 R C -0.380 175.962 176.300 0.071 0.000 0.976 65 R CA -0.699 55.412 56.100 0.018 0.000 0.978 65 R CB 1.442 31.639 30.300 -0.171 0.000 1.133 65 R HN 0.127 nan 8.270 nan 0.000 0.484 66 V N 1.109 121.059 119.914 0.059 0.000 2.841 66 V HA 0.483 4.731 4.120 0.213 0.000 0.310 66 V C -0.266 175.900 176.094 0.119 0.000 1.090 66 V CA -1.129 61.260 62.300 0.149 0.000 0.930 66 V CB 1.923 33.857 31.823 0.185 0.000 1.014 66 V HN 0.956 nan 8.190 nan 0.000 0.425 67 A N 2.818 125.750 122.820 0.187 0.000 2.371 67 A HA 0.485 4.933 4.320 0.213 0.000 0.257 67 A C 0.078 177.830 177.584 0.280 0.000 1.089 67 A CA -0.174 51.979 52.037 0.192 0.000 0.794 67 A CB 0.029 19.168 19.000 0.232 0.000 1.029 67 A HN 0.967 nan 8.150 nan 0.000 0.488 68 N N 0.835 119.620 118.700 0.142 0.000 2.424 68 N HA 0.623 5.490 4.740 0.213 0.000 0.271 68 N C -1.064 174.498 175.510 0.087 0.000 0.985 68 N CA -0.515 52.556 53.050 0.035 0.000 0.921 68 N CB 0.617 39.068 38.487 -0.061 0.000 1.149 68 N HN 0.561 nan 8.380 nan 0.000 0.492 69 F N 0.716 120.697 119.950 0.051 0.000 2.613 69 F HA 0.544 5.207 4.527 0.226 0.000 0.314 69 F C -1.294 174.415 175.800 -0.151 0.000 1.075 69 F CA -0.906 57.012 58.000 -0.137 0.000 0.945 69 F CB 1.445 40.385 39.000 -0.100 0.000 1.310 69 F HN 0.297 nan 8.300 nan 0.000 0.467 70 Q N 1.360 121.115 119.800 -0.075 0.000 2.305 70 Q HA 0.517 4.985 4.340 0.213 0.000 0.271 70 Q C -1.530 174.421 176.000 -0.082 0.000 1.046 70 Q CA -1.020 54.754 55.803 -0.048 0.000 0.798 70 Q CB 2.384 31.055 28.738 -0.112 0.000 1.286 70 Q HN 0.811 nan 8.270 nan 0.000 0.435 71 S N 2.236 118.023 115.700 0.146 0.000 2.659 71 S HA 0.280 4.878 4.470 0.213 0.000 0.312 71 S C -1.231 173.538 174.600 0.281 0.000 1.114 71 S CA -0.445 57.925 58.200 0.284 0.000 1.063 71 S CB 0.999 64.289 63.200 0.151 0.000 0.996 71 S HN 0.481 nan 8.310 nan 0.000 0.478 72 Q N 4.389 124.390 119.800 0.335 0.000 2.316 72 Q HA 0.623 5.091 4.340 0.213 0.000 0.264 72 Q C -1.369 174.912 176.000 0.469 0.000 0.987 72 Q CA -0.521 55.407 55.803 0.208 0.000 0.852 72 Q CB 1.202 30.004 28.738 0.106 0.000 1.287 72 Q HN 0.745 nan 8.270 nan 0.000 0.448 73 F N -0.716 119.376 119.950 0.237 0.000 2.741 73 F HA 0.724 5.403 4.527 0.253 0.000 0.313 73 F C -1.275 174.603 175.800 0.130 0.000 1.153 73 F CA -1.012 57.139 58.000 0.252 0.000 0.931 73 F CB 1.088 40.256 39.000 0.279 0.000 1.335 73 F HN 0.352 nan 8.300 nan 0.000 0.460 74 S N 1.073 116.977 115.700 0.340 0.000 2.540 74 S HA 0.904 5.502 4.470 0.213 0.000 0.275 74 S C -1.348 173.394 174.600 0.237 0.000 1.123 74 S CA -0.628 57.652 58.200 0.133 0.000 0.907 74 S CB 1.999 65.230 63.200 0.053 0.000 1.081 74 S HN 1.495 nan 8.310 nan 0.000 0.476 75 F N -0.731 119.255 119.950 0.060 0.000 2.685 75 F HA 0.922 5.587 4.527 0.230 0.000 0.315 75 F C -0.836 175.009 175.800 0.074 0.000 1.126 75 F CA -0.738 57.286 58.000 0.041 0.000 0.950 75 F CB 1.275 40.270 39.000 -0.008 0.000 1.360 75 F HN 0.849 nan 8.300 nan 0.000 0.469 76 S N 1.235 117.091 115.700 0.260 0.000 2.546 76 S HA 0.857 5.455 4.470 0.213 0.000 0.274 76 S C -1.653 173.114 174.600 0.278 0.000 1.121 76 S CA -0.849 57.458 58.200 0.178 0.000 0.887 76 S CB 1.794 65.055 63.200 0.103 0.000 1.094 76 S HN 0.877 nan 8.310 nan 0.000 0.474 77 L N 1.625 122.989 121.223 0.235 0.000 2.365 77 L HA 0.703 5.171 4.340 0.213 0.000 0.273 77 L C -0.398 176.514 176.870 0.071 0.000 1.000 77 L CA -0.644 54.282 54.840 0.142 0.000 0.819 77 L CB 2.107 44.285 42.059 0.199 0.000 1.284 77 L HN 0.789 nan 8.230 nan 0.000 0.418 78 K N 1.645 122.060 120.400 0.025 0.000 2.468 78 K HA 0.728 5.176 4.320 0.213 0.000 0.252 78 K C -1.464 175.150 176.600 0.023 0.000 0.932 78 K CA -0.350 55.954 56.287 0.028 0.000 0.794 78 K CB 2.282 34.805 32.500 0.038 0.000 1.241 78 K HN 0.542 nan 8.250 nan 0.000 0.428 79 S N 3.283 118.996 115.700 0.022 0.000 2.560 79 S HA 0.346 4.944 4.470 0.213 0.000 0.283 79 S C -2.363 172.244 174.600 0.012 0.000 1.141 79 S CA -1.008 57.207 58.200 0.025 0.000 0.902 79 S CB 1.399 64.587 63.200 -0.019 0.000 1.104 79 S HN 0.628 nan 8.310 nan 0.000 0.454 80 P HA 0.127 nan 4.420 nan 0.000 0.233 80 P C 0.237 177.529 177.300 -0.013 0.000 1.167 80 P CA 0.241 63.355 63.100 0.022 0.000 0.770 80 P CB 0.072 31.807 31.700 0.060 0.000 0.837 81 L N 0.493 121.676 121.223 -0.066 0.000 2.439 81 L HA 0.134 4.602 4.340 0.213 0.000 0.261 81 L C 2.033 178.869 176.870 -0.057 0.000 1.153 81 L CA -0.175 54.604 54.840 -0.101 0.000 0.808 81 L CB 0.577 42.494 42.059 -0.237 0.000 1.126 81 L HN -0.098 nan 8.230 nan 0.000 0.460 82 S N -0.495 115.181 115.700 -0.041 0.000 2.496 82 S HA -0.041 4.556 4.470 0.213 0.000 0.224 82 S C 0.663 175.262 174.600 -0.001 0.000 0.996 82 S CA 0.261 58.451 58.200 -0.016 0.000 0.927 82 S CB -0.322 62.871 63.200 -0.011 0.000 0.774 82 S HN 0.823 nan 8.310 nan 0.000 0.524 83 N N 1.310 120.009 118.700 -0.002 0.000 2.696 83 N HA 0.309 5.177 4.740 0.213 0.000 0.308 83 N C 0.075 175.632 175.510 0.079 0.000 1.915 83 N CA -0.323 52.765 53.050 0.063 0.000 0.906 83 N CB 0.001 38.544 38.487 0.094 0.000 1.284 83 N HN 0.233 nan 8.380 nan 0.000 0.488 84 G N -0.066 108.748 108.800 0.024 0.000 2.414 84 G HA2 0.459 4.546 3.960 0.213 0.000 0.236 84 G HA3 0.459 4.546 3.960 0.213 0.000 0.236 84 G C -0.373 174.582 174.900 0.092 0.000 1.293 84 G CA 0.172 45.266 45.100 -0.011 0.000 0.869 84 G HN 0.699 nan 8.290 nan 0.000 0.556 85 A N 1.458 124.298 122.820 0.033 0.000 2.569 85 A HA 0.716 5.164 4.320 0.213 0.000 0.290 85 A C 0.291 177.997 177.584 0.203 0.000 1.136 85 A CA -0.571 51.520 52.037 0.090 0.000 0.710 85 A CB 1.477 20.312 19.000 -0.275 0.000 1.303 85 A HN 0.515 nan 8.150 nan 0.000 0.413 86 D N -0.525 120.044 120.400 0.281 0.000 2.423 86 D HA 0.394 5.162 4.640 0.213 0.000 0.212 86 D C 0.697 177.191 176.300 0.324 0.000 1.060 86 D CA 1.564 55.704 54.000 0.233 0.000 0.872 86 D CB 1.250 42.126 40.800 0.127 0.000 1.012 86 D HN 1.168 nan 8.370 nan 0.000 0.503 87 G N 0.925 109.983 108.800 0.429 0.000 2.359 87 G HA2 0.137 4.225 3.960 0.213 0.000 0.314 87 G HA3 0.137 4.225 3.960 0.213 0.000 0.314 87 G C -1.877 173.122 174.900 0.165 0.000 1.364 87 G CA -0.766 44.547 45.100 0.353 0.000 0.978 87 G HN 0.089 nan 8.290 nan 0.000 0.615 88 I N 0.011 120.660 120.570 0.132 0.000 2.689 88 I HA 0.853 5.150 4.170 0.213 0.000 0.299 88 I C -0.180 175.972 176.117 0.060 0.000 1.059 88 I CA -0.990 60.291 61.300 -0.032 0.000 1.055 88 I CB 1.938 39.795 38.000 -0.239 0.000 1.243 88 I HN 1.538 nan 8.210 nan 0.000 0.425 89 A N 5.716 128.573 122.820 0.062 0.000 2.486 89 A HA 0.623 5.070 4.320 0.213 0.000 0.300 89 A C -1.671 176.009 177.584 0.161 0.000 1.048 89 A CA -0.431 51.694 52.037 0.147 0.000 0.696 89 A CB 1.263 20.278 19.000 0.026 0.000 1.278 89 A HN 0.633 nan 8.150 nan 0.000 0.405 90 F N 3.368 123.315 119.950 -0.005 0.000 2.408 90 F HA 0.767 5.426 4.527 0.218 0.000 0.344 90 F C -0.843 174.893 175.800 -0.107 0.000 1.112 90 F CA -1.466 56.251 58.000 -0.472 0.000 1.096 90 F CB 0.690 39.397 39.000 -0.488 0.000 1.129 90 F HN 0.597 nan 8.300 nan 0.000 0.486 91 F N 5.010 124.197 119.950 -1.273 0.000 2.664 91 F HA 0.821 5.264 4.527 -0.140 0.000 0.317 91 F C -2.004 173.242 175.800 -0.923 0.000 1.108 91 F CA -2.166 55.292 58.000 -0.903 0.000 0.957 91 F CB 1.068 39.768 39.000 -0.501 0.000 1.365 91 F HN 0.290 nan 8.300 nan 0.000 0.475 92 I N 1.904 122.141 120.570 -0.555 0.000 2.499 92 I HA 0.811 5.109 4.170 0.213 0.000 0.288 92 I C -0.533 175.459 176.117 -0.209 0.000 1.048 92 I CA -0.856 60.151 61.300 -0.490 0.000 1.062 92 I CB 1.571 39.358 38.000 -0.355 0.000 1.238 92 I HN 1.072 nan 8.210 nan 0.000 0.426 93 A N 6.718 129.419 122.820 -0.198 0.000 2.568 93 A HA 0.892 5.340 4.320 0.213 0.000 0.291 93 A C -3.007 174.549 177.584 -0.047 0.000 1.159 93 A CA -1.583 50.421 52.037 -0.054 0.000 0.679 93 A CB 1.456 20.490 19.000 0.057 0.000 1.285 93 A HN 0.380 nan 8.150 nan 0.000 0.428 94 P HA 0.215 nan 4.420 nan 0.000 0.269 94 P C -2.016 175.278 177.300 -0.011 0.000 1.215 94 P CA -0.715 62.390 63.100 0.009 0.000 0.780 94 P CB 0.247 31.954 31.700 0.013 0.000 0.898 95 P HA -0.204 nan 4.420 nan 0.000 0.216 95 P C 0.522 177.801 177.300 -0.035 0.000 1.150 95 P CA 1.619 64.706 63.100 -0.022 0.000 0.843 95 P CB -0.258 31.433 31.700 -0.015 0.000 0.787 96 D N -2.403 117.980 120.400 -0.029 0.000 2.325 96 D HA -0.010 4.758 4.640 0.213 0.000 0.234 96 D C 0.237 176.521 176.300 -0.026 0.000 1.122 96 D CA 0.043 54.024 54.000 -0.032 0.000 0.850 96 D CB -1.365 39.416 40.800 -0.032 0.000 0.921 96 D HN -0.009 nan 8.370 nan 0.000 0.513 97 T N 0.496 115.039 114.554 -0.019 0.000 2.928 97 T HA 0.321 4.799 4.350 0.213 0.000 0.305 97 T C 0.142 174.835 174.700 -0.011 0.000 1.035 97 T CA 0.224 62.318 62.100 -0.010 0.000 1.145 97 T CB 0.335 69.225 68.868 0.037 0.000 0.963 97 T HN 0.423 nan 8.240 nan 0.000 0.545 98 T N 2.346 116.880 114.554 -0.033 0.000 2.865 98 T HA 0.575 5.052 4.350 0.213 0.000 0.294 98 T C 0.019 174.677 174.700 -0.070 0.000 1.119 98 T CA -1.017 61.060 62.100 -0.038 0.000 1.007 98 T CB 0.723 69.570 68.868 -0.035 0.000 1.225 98 T HN 0.569 nan 8.240 nan 0.000 0.515 99 I N 2.553 123.081 120.570 -0.071 0.000 2.587 99 I HA 0.193 4.490 4.170 0.213 0.000 0.284 99 I C -2.031 174.034 176.117 -0.087 0.000 1.134 99 I CA -1.529 59.712 61.300 -0.099 0.000 1.410 99 I CB 0.070 38.022 38.000 -0.080 0.000 1.392 99 I HN 0.466 nan 8.210 nan 0.000 0.545 100 P HA 0.003 nan 4.420 nan 0.000 0.268 100 P C -0.271 176.996 177.300 -0.055 0.000 1.205 100 P CA -0.231 62.822 63.100 -0.079 0.000 0.771 100 P CB 0.613 32.256 31.700 -0.095 0.000 0.858 101 S N 2.376 118.053 115.700 -0.038 0.000 2.515 101 S HA 0.323 4.921 4.470 0.213 0.000 0.285 101 S C 1.270 175.858 174.600 -0.020 0.000 1.265 101 S CA 0.814 58.998 58.200 -0.027 0.000 1.079 101 S CB -1.419 61.769 63.200 -0.020 0.000 0.877 101 S HN 0.890 nan 8.310 nan 0.000 0.493 102 G N 3.420 112.209 108.800 -0.018 0.000 2.198 102 G HA2 -0.258 3.829 3.960 0.213 0.000 0.257 102 G HA3 -0.258 3.829 3.960 0.213 0.000 0.257 102 G C 0.497 175.394 174.900 -0.006 0.000 1.042 102 G CA 0.500 45.595 45.100 -0.008 0.000 0.791 102 G HN 1.501 nan 8.290 nan 0.000 0.502 103 S N -0.704 114.983 115.700 -0.022 0.000 2.634 103 S HA 0.541 5.139 4.470 0.213 0.000 0.221 103 S C 1.512 176.101 174.600 -0.018 0.000 0.952 103 S CA 0.692 58.879 58.200 -0.023 0.000 0.930 103 S CB 0.602 63.765 63.200 -0.062 0.000 0.780 103 S HN 1.506 nan 8.310 nan 0.000 0.498 104 G N 0.869 109.663 108.800 -0.010 0.000 2.590 104 G HA2 0.454 4.541 3.960 0.213 0.000 0.276 104 G HA3 0.454 4.541 3.960 0.213 0.000 0.276 104 G C 0.940 175.852 174.900 0.021 0.000 1.337 104 G CA -0.119 44.976 45.100 -0.008 0.000 1.030 104 G HN 1.137 nan 8.290 nan 0.000 0.534 105 G N -0.492 108.317 108.800 0.014 0.000 2.634 105 G HA2 -0.023 4.065 3.960 0.213 0.000 0.309 105 G HA3 -0.023 4.065 3.960 0.213 0.000 0.309 105 G C 1.597 176.556 174.900 0.098 0.000 1.265 105 G CA 1.153 46.272 45.100 0.031 0.000 0.998 105 G HN 1.857 nan 8.290 nan 0.000 0.551 106 G N -0.288 108.632 108.800 0.200 0.000 2.527 106 G HA2 0.114 4.201 3.960 0.213 0.000 0.219 106 G HA3 0.114 4.201 3.960 0.213 0.000 0.219 106 G C 1.616 176.705 174.900 0.315 0.000 1.117 106 G CA 1.214 46.540 45.100 0.377 0.000 0.759 106 G HN 0.707 nan 8.290 nan 0.000 0.556 107 L N -0.253 121.064 121.223 0.158 0.000 2.599 107 L HA 0.280 4.747 4.340 0.213 0.000 0.230 107 L C 1.228 178.134 176.870 0.059 0.000 1.141 107 L CA -0.127 54.745 54.840 0.052 0.000 0.877 107 L CB -0.178 41.896 42.059 0.026 0.000 1.009 107 L HN 0.152 nan 8.230 nan 0.000 0.447 108 L N 0.227 121.472 121.223 0.037 0.000 4.491 108 L HA -0.330 4.138 4.340 0.213 0.000 0.433 108 L C 1.208 177.997 176.870 -0.135 0.000 1.135 108 L CA 0.489 55.306 54.840 -0.038 0.000 0.971 108 L CB -2.402 39.648 42.059 -0.016 0.000 1.949 108 L HN 0.575 nan 8.230 nan 0.000 0.953 109 G N -1.009 107.717 108.800 -0.123 0.000 2.148 109 G HA2 -0.318 3.770 3.960 0.213 0.000 0.254 109 G HA3 -0.318 3.770 3.960 0.213 0.000 0.254 109 G C 0.560 175.271 174.900 -0.314 0.000 0.981 109 G CA 0.457 45.443 45.100 -0.189 0.000 0.670 109 G HN 0.409 nan 8.290 nan 0.000 0.528 110 L N -2.133 118.892 121.223 -0.329 0.000 2.609 110 L HA 0.492 4.960 4.340 0.213 0.000 0.230 110 L C 0.623 177.032 176.870 -0.768 0.000 1.064 110 L CA 0.197 54.658 54.840 -0.633 0.000 0.873 110 L CB 0.215 41.830 42.059 -0.740 0.000 1.139 110 L HN 0.141 nan 8.230 nan 0.000 0.490 111 F N -0.225 119.601 119.950 -0.207 0.000 2.577 111 F HA 0.670 5.337 4.527 0.233 0.000 0.318 111 F C 0.359 176.073 175.800 -0.143 0.000 1.065 111 F CA -1.164 56.730 58.000 -0.177 0.000 0.929 111 F CB 1.199 40.071 39.000 -0.214 0.000 1.237 111 F HN -0.294 nan 8.300 nan 0.000 0.468 112 A N 2.383 125.248 122.820 0.075 0.000 2.316 112 A HA 0.568 5.016 4.320 0.213 0.000 0.284 112 A C -2.006 175.590 177.584 0.019 0.000 1.115 112 A CA -1.458 50.592 52.037 0.021 0.000 0.812 112 A CB 0.504 19.506 19.000 0.003 0.000 1.064 112 A HN 0.596 nan 8.150 nan 0.000 0.489 113 P HA -0.175 nan 4.420 nan 0.000 0.214 113 P C 1.677 178.972 177.300 -0.008 0.000 1.163 113 P CA 2.204 65.304 63.100 -0.001 0.000 0.889 113 P CB 0.132 31.843 31.700 0.019 0.000 0.790 114 G N -1.512 107.289 108.800 0.001 0.000 2.470 114 G HA2 -0.187 3.900 3.960 0.213 0.000 0.220 114 G HA3 -0.187 3.900 3.960 0.213 0.000 0.220 114 G C 1.024 175.920 174.900 -0.007 0.000 1.121 114 G CA 1.634 46.734 45.100 0.000 0.000 0.766 114 G HN 0.435 nan 8.290 nan 0.000 0.553 115 T N -3.650 110.900 114.554 -0.006 0.000 3.231 115 T HA 0.606 5.084 4.350 0.213 0.000 0.292 115 T C 1.952 176.640 174.700 -0.019 0.000 1.001 115 T CA 0.834 62.931 62.100 -0.004 0.000 0.920 115 T CB 0.787 69.666 68.868 0.019 0.000 1.140 115 T HN 0.212 nan 8.240 nan 0.000 0.525 116 A N 2.019 124.787 122.820 -0.087 0.000 1.986 116 A HA -0.108 4.339 4.320 0.213 0.000 0.220 116 A C 2.106 179.420 177.584 -0.451 0.000 1.171 116 A CA 1.287 53.157 52.037 -0.278 0.000 0.640 116 A CB -0.448 18.306 19.000 -0.409 0.000 0.811 116 A HN 0.638 nan 8.150 nan 0.000 0.451 117 Q N -1.069 118.571 119.800 -0.267 0.000 2.194 117 Q HA 0.104 4.572 4.340 0.213 0.000 0.214 117 Q C -0.214 175.714 176.000 -0.120 0.000 0.838 117 Q CA -0.371 55.292 55.803 -0.233 0.000 0.972 117 Q CB 0.286 28.924 28.738 -0.166 0.000 1.131 117 Q HN 0.488 nan 8.270 nan 0.000 0.498 118 N N 1.780 120.435 118.700 -0.075 0.000 2.521 118 N HA -0.009 4.858 4.740 0.213 0.000 0.236 118 N C 0.830 176.337 175.510 -0.005 0.000 1.067 118 N CA 0.276 53.309 53.050 -0.027 0.000 0.939 118 N CB 1.088 39.570 38.487 -0.008 0.000 1.201 118 N HN 0.159 nan 8.380 nan 0.000 0.511 119 T N -0.786 113.763 114.554 -0.008 0.000 3.025 119 T HA -0.128 4.349 4.350 0.213 0.000 0.270 119 T C 1.533 176.251 174.700 0.030 0.000 1.126 119 T CA 1.118 63.228 62.100 0.016 0.000 1.105 119 T CB 0.041 68.915 68.868 0.011 0.000 0.884 119 T HN 0.278 nan 8.240 nan 0.000 0.522 120 S N 0.224 115.937 115.700 0.022 0.000 2.528 120 S HA 0.479 5.077 4.470 0.213 0.000 0.219 120 S C 1.874 176.490 174.600 0.026 0.000 0.985 120 S CA 0.212 58.427 58.200 0.024 0.000 0.914 120 S CB -0.374 62.837 63.200 0.018 0.000 0.776 120 S HN 0.711 nan 8.310 nan 0.000 0.526 121 A N 1.093 123.931 122.820 0.029 0.000 2.465 121 A HA 0.444 4.891 4.320 0.213 0.000 0.255 121 A C 0.239 177.844 177.584 0.035 0.000 1.274 121 A CA -0.499 51.555 52.037 0.028 0.000 0.920 121 A CB 0.079 19.093 19.000 0.023 0.000 1.033 121 A HN 0.436 nan 8.150 nan 0.000 0.516 122 N N -0.086 118.644 118.700 0.050 0.000 2.321 122 N HA 0.443 5.311 4.740 0.213 0.000 0.290 122 N C -1.265 174.264 175.510 0.031 0.000 1.212 122 N CA -0.343 52.734 53.050 0.045 0.000 0.767 122 N CB 1.365 39.932 38.487 0.134 0.000 1.494 122 N HN 0.237 nan 8.380 nan 0.000 0.479 123 Q N 1.032 120.829 119.800 -0.004 0.000 3.021 123 Q HA 0.502 4.970 4.340 0.213 0.000 0.234 123 Q C -1.596 174.389 176.000 -0.025 0.000 0.930 123 Q CA -0.390 55.417 55.803 0.006 0.000 0.714 123 Q CB 2.124 30.873 28.738 0.018 0.000 1.325 123 Q HN 0.319 nan 8.270 nan 0.000 0.473 124 V N 2.793 122.697 119.914 -0.017 0.000 3.023 124 V HA 0.566 4.813 4.120 0.213 0.000 0.294 124 V C -1.963 174.135 176.094 0.006 0.000 1.324 124 V CA -0.495 61.781 62.300 -0.039 0.000 0.979 124 V CB 2.259 33.975 31.823 -0.178 0.000 1.093 124 V HN 0.637 nan 8.190 nan 0.000 0.434 125 I N 5.467 126.035 120.570 -0.004 0.000 2.447 125 I HA 0.868 5.166 4.170 0.213 0.000 0.287 125 I C -0.031 176.086 176.117 0.000 0.000 1.023 125 I CA -0.451 60.861 61.300 0.020 0.000 1.083 125 I CB 1.828 39.843 38.000 0.024 0.000 1.245 125 I HN 0.894 nan 8.210 nan 0.000 0.434 126 A N 5.635 128.478 122.820 0.038 0.000 2.539 126 A HA 0.844 5.291 4.320 0.213 0.000 0.296 126 A C -1.400 176.236 177.584 0.086 0.000 1.073 126 A CA -0.530 51.529 52.037 0.037 0.000 0.700 126 A CB 2.091 21.101 19.000 0.018 0.000 1.296 126 A HN 0.349 nan 8.150 nan 0.000 0.405 127 V N 2.452 122.459 119.914 0.154 0.000 2.350 127 V HA 0.380 4.628 4.120 0.213 0.000 0.285 127 V C -0.122 175.995 176.094 0.038 0.000 1.014 127 V CA -0.355 62.020 62.300 0.125 0.000 0.831 127 V CB 0.966 32.986 31.823 0.329 0.000 1.000 127 V HN 0.998 nan 8.190 nan 0.000 0.433 128 E N 4.117 124.228 120.200 -0.149 0.000 2.214 128 E HA 0.655 5.133 4.350 0.213 0.000 0.274 128 E C -1.533 174.728 176.600 -0.565 0.000 0.977 128 E CA -0.720 55.587 56.400 -0.156 0.000 0.827 128 E CB 1.665 31.339 29.700 -0.043 0.000 1.130 128 E HN 0.403 nan 8.360 nan 0.000 0.394 129 F N 1.539 121.397 119.950 -0.154 0.000 2.443 129 F HA 0.216 4.865 4.527 0.203 0.000 0.369 129 F C -0.324 175.451 175.800 -0.041 0.000 1.090 129 F CA -0.940 56.854 58.000 -0.343 0.000 1.129 129 F CB 1.164 39.874 39.000 -0.482 0.000 1.367 129 F HN 0.441 nan 8.300 nan 0.000 0.465 130 D N 1.710 122.094 120.400 -0.027 0.000 2.313 130 D HA 0.126 4.894 4.640 0.213 0.000 0.239 130 D C 1.078 177.518 176.300 0.234 0.000 1.142 130 D CA 0.159 54.170 54.000 0.019 0.000 0.847 130 D CB 1.464 42.041 40.800 -0.373 0.000 1.082 130 D HN 0.572 nan 8.370 nan 0.000 0.480 131 T N 0.852 115.652 114.554 0.410 0.000 3.040 131 T HA 0.161 4.639 4.350 0.213 0.000 0.250 131 T C 0.468 175.465 174.700 0.495 0.000 1.058 131 T CA -0.308 62.063 62.100 0.452 0.000 0.988 131 T CB -0.025 69.079 68.868 0.393 0.000 0.993 131 T HN 0.195 nan 8.240 nan 0.000 0.519 132 F N 3.226 123.343 119.950 0.279 0.000 2.449 132 F HA 0.514 5.169 4.527 0.213 0.000 0.342 132 F C -0.744 175.155 175.800 0.165 0.000 1.127 132 F CA -2.085 55.978 58.000 0.105 0.000 0.975 132 F CB 1.488 40.516 39.000 0.046 0.000 1.146 132 F HN 0.207 nan 8.300 nan 0.000 0.444 133 Y N 3.431 123.484 120.300 -0.413 0.000 2.721 133 Y HA 0.653 5.329 4.550 0.210 0.000 0.251 133 Y C 0.179 175.786 175.900 -0.487 0.000 1.136 133 Y CA -1.187 56.725 58.100 -0.314 0.000 1.142 133 Y CB -0.981 37.394 38.460 -0.141 0.000 1.212 133 Y HN 0.559 nan 8.280 nan 0.000 0.565 134 A N 1.934 124.134 122.820 -1.033 0.000 2.540 134 A HA 0.010 4.457 4.320 0.213 0.000 0.264 134 A C 1.189 178.555 177.584 -0.364 0.000 1.080 134 A CA 0.004 51.637 52.037 -0.673 0.000 0.776 134 A CB 0.338 18.972 19.000 -0.609 0.000 1.011 134 A HN 0.557 nan 8.150 nan 0.000 0.514 135 Q N 1.766 121.411 119.800 -0.259 0.000 2.368 135 Q HA -0.183 4.285 4.340 0.213 0.000 0.210 135 Q C 0.891 176.777 176.000 -0.190 0.000 0.982 135 Q CA 1.777 57.453 55.803 -0.211 0.000 0.884 135 Q CB -0.096 28.557 28.738 -0.141 0.000 0.933 135 Q HN 1.026 nan 8.270 nan 0.000 0.460 136 D N -1.392 118.911 120.400 -0.161 0.000 2.354 136 D HA -0.044 4.724 4.640 0.213 0.000 0.209 136 D C 1.488 177.724 176.300 -0.107 0.000 1.015 136 D CA 0.968 54.902 54.000 -0.111 0.000 0.867 136 D CB -0.011 40.746 40.800 -0.071 0.000 0.933 136 D HN 0.161 nan 8.370 nan 0.000 0.520 137 S N -0.758 114.856 115.700 -0.142 0.000 2.830 137 S HA 0.115 4.713 4.470 0.213 0.000 0.249 137 S C 0.841 175.223 174.600 -0.363 0.000 1.084 137 S CA -0.515 57.616 58.200 -0.115 0.000 0.852 137 S CB -0.483 62.740 63.200 0.039 0.000 0.802 137 S HN 0.073 nan 8.310 nan 0.000 0.481 138 N N 3.057 121.437 118.700 -0.533 0.000 3.271 138 N HA 0.151 5.019 4.740 0.213 0.000 0.303 138 N C 0.614 175.402 175.510 -1.205 0.000 1.415 138 N CA 0.527 52.831 53.050 -1.243 0.000 1.159 138 N CB 0.839 38.937 38.487 -0.648 0.000 1.432 138 N HN 0.636 nan 8.380 nan 0.000 0.521 139 T N -2.172 111.833 114.554 -0.916 0.000 2.897 139 T HA -0.161 4.317 4.350 0.213 0.000 0.271 139 T C 1.541 176.057 174.700 -0.307 0.000 1.084 139 T CA 0.776 62.617 62.100 -0.432 0.000 1.123 139 T CB -0.408 68.356 68.868 -0.173 0.000 0.865 139 T HN 0.657 nan 8.240 nan 0.000 0.496 140 W N 1.239 122.511 121.300 -0.046 0.000 2.770 140 W HA 0.434 5.223 4.660 0.216 0.000 0.256 140 W C -0.324 176.138 176.519 -0.095 0.000 1.291 140 W CA -0.758 56.544 57.345 -0.071 0.000 1.396 140 W CB -0.317 29.094 29.460 -0.081 0.000 1.114 140 W HN -0.068 nan 8.180 nan 0.000 0.637 141 D N 2.963 123.162 120.400 -0.335 0.000 2.313 141 D HA 0.170 4.937 4.640 0.213 0.000 0.247 141 D C -1.807 174.296 176.300 -0.330 0.000 1.094 141 D CA -1.744 52.124 54.000 -0.221 0.000 0.925 141 D CB 0.820 41.541 40.800 -0.133 0.000 1.188 141 D HN -0.119 nan 8.370 nan 0.000 0.430 142 P HA 0.072 nan 4.420 nan 0.000 0.274 142 P C -0.229 176.629 177.300 -0.736 0.000 1.256 142 P CA -0.441 62.242 63.100 -0.696 0.000 0.795 142 P CB 0.697 31.776 31.700 -1.035 0.000 1.038 143 N N 0.816 119.115 118.700 -0.668 0.000 3.331 143 N HA 0.159 5.027 4.740 0.213 0.000 0.303 143 N C -1.242 173.970 175.510 -0.496 0.000 1.326 143 N CA -0.279 52.572 53.050 -0.332 0.000 1.207 143 N CB -1.197 37.242 38.487 -0.079 0.000 1.477 143 N HN 0.307 nan 8.380 nan 0.000 0.541 144 Y N -2.778 117.034 120.300 -0.813 0.000 2.717 144 Y HA 0.416 5.093 4.550 0.212 0.000 0.345 144 Y C -3.183 172.262 175.900 -0.758 0.000 1.187 144 Y CA -2.369 55.046 58.100 -1.142 0.000 1.128 144 Y CB -0.120 38.097 38.460 -0.406 0.000 1.360 144 Y HN -0.069 nan 8.280 nan 0.000 0.467 145 P HA 0.149 nan 4.420 nan 0.000 0.267 145 P C -0.838 176.768 177.300 0.509 0.000 1.200 145 P CA 1.021 64.250 63.100 0.215 0.000 0.772 145 P CB 0.719 32.503 31.700 0.140 0.000 0.855 146 H N 0.535 119.876 119.070 0.452 0.000 3.014 146 H HA 0.493 5.178 4.556 0.215 0.000 0.337 146 H C -1.154 174.284 175.328 0.183 0.000 1.320 146 H CA -1.086 55.192 56.048 0.382 0.000 1.128 146 H CB 0.536 30.462 29.762 0.272 0.000 1.862 146 H HN 0.218 nan 8.280 nan 0.000 0.536 147 I N 1.037 121.634 120.570 0.045 0.000 2.359 147 I HA 0.534 4.832 4.170 0.213 0.000 0.294 147 I C 0.485 176.532 176.117 -0.117 0.000 0.987 147 I CA -0.343 60.734 61.300 -0.372 0.000 1.225 147 I CB 1.781 39.505 38.000 -0.461 0.000 1.366 147 I HN 0.769 nan 8.210 nan 0.000 0.466 148 G N 6.391 115.082 108.800 -0.182 0.000 2.563 148 G HA2 0.724 4.811 3.960 0.213 0.000 0.302 148 G HA3 0.724 4.811 3.960 0.213 0.000 0.302 148 G C -1.116 173.737 174.900 -0.078 0.000 1.301 148 G CA -0.510 44.572 45.100 -0.030 0.000 0.965 148 G HN 0.454 nan 8.290 nan 0.000 0.480 149 I N 1.760 122.292 120.570 -0.063 0.000 2.330 149 I HA 0.239 4.536 4.170 0.213 0.000 0.289 149 I C -1.013 175.047 176.117 -0.095 0.000 1.001 149 I CA -0.733 60.528 61.300 -0.065 0.000 1.193 149 I CB 1.701 39.647 38.000 -0.091 0.000 1.345 149 I HN 0.227 nan 8.210 nan 0.000 0.461 150 D N 6.634 127.018 120.400 -0.027 0.000 2.233 150 D HA 0.367 5.134 4.640 0.213 0.000 0.240 150 D C -0.479 175.838 176.300 0.029 0.000 1.074 150 D CA -0.167 53.830 54.000 -0.005 0.000 0.838 150 D CB 2.567 43.415 40.800 0.079 0.000 1.124 150 D HN 0.039 nan 8.370 nan 0.000 0.475 151 V N 4.026 123.943 119.914 0.005 0.000 2.340 151 V HA 0.189 4.437 4.120 0.213 0.000 0.277 151 V C 0.101 176.239 176.094 0.073 0.000 1.017 151 V CA -0.835 61.493 62.300 0.047 0.000 0.820 151 V CB 0.503 32.353 31.823 0.045 0.000 1.028 151 V HN 0.549 nan 8.190 nan 0.000 0.436 152 N N 1.665 120.453 118.700 0.146 0.000 2.741 152 N HA -0.180 4.688 4.740 0.213 0.000 0.251 152 N C 0.030 175.661 175.510 0.202 0.000 1.112 152 N CA 1.593 54.761 53.050 0.197 0.000 0.750 152 N CB -0.735 37.811 38.487 0.098 0.000 1.119 152 N HN 0.796 nan 8.380 nan 0.000 0.561 153 S N -1.007 114.726 115.700 0.055 0.000 2.542 153 S HA 0.454 5.051 4.470 0.213 0.000 0.276 153 S C 0.435 174.500 174.600 -0.892 0.000 1.148 153 S CA -0.697 57.211 58.200 -0.486 0.000 0.886 153 S CB 0.995 64.028 63.200 -0.277 0.000 1.109 153 S HN 0.023 nan 8.310 nan 0.000 0.458 154 I N 3.160 122.856 120.570 -1.458 0.000 2.756 154 I HA 0.195 4.492 4.170 0.213 0.000 0.262 154 I C 1.240 176.961 176.117 -0.661 0.000 1.225 154 I CA 0.948 61.542 61.300 -1.177 0.000 1.472 154 I CB -0.260 36.875 38.000 -1.442 0.000 1.094 154 I HN 0.639 nan 8.210 nan 0.000 0.454 155 R N 1.057 121.268 120.500 -0.481 0.000 2.308 155 R HA 0.215 4.682 4.340 0.213 0.000 0.325 155 R C -0.129 176.094 176.300 -0.128 0.000 1.161 155 R CA -0.120 55.880 56.100 -0.166 0.000 1.022 155 R CB 0.123 30.371 30.300 -0.087 0.000 1.091 155 R HN 0.203 nan 8.270 nan 0.000 0.497 156 S N 2.502 118.161 115.700 -0.067 0.000 2.573 156 S HA -0.085 4.512 4.470 0.213 0.000 0.297 156 S C 1.720 176.254 174.600 -0.110 0.000 1.280 156 S CA -0.109 58.046 58.200 -0.075 0.000 1.061 156 S CB 1.147 64.340 63.200 -0.012 0.000 0.812 156 S HN 0.619 nan 8.310 nan 0.000 0.500 157 V N 0.018 119.814 119.914 -0.196 0.000 2.970 157 V HA 0.235 4.482 4.120 0.213 0.000 0.260 157 V C 0.571 176.538 176.094 -0.212 0.000 1.100 157 V CA 1.220 63.370 62.300 -0.250 0.000 1.122 157 V CB -0.918 30.588 31.823 -0.528 0.000 0.721 157 V HN 0.780 nan 8.190 nan 0.000 0.483 158 K N 0.390 120.684 120.400 -0.177 0.000 2.572 158 K HA 0.532 4.979 4.320 0.213 0.000 0.263 158 K C -1.032 175.557 176.600 -0.017 0.000 0.932 158 K CA 0.202 56.445 56.287 -0.073 0.000 0.838 158 K CB 2.228 34.692 32.500 -0.060 0.000 1.366 158 K HN 0.402 nan 8.250 nan 0.000 0.425 159 T N -0.791 113.785 114.554 0.037 0.000 2.883 159 T HA 0.724 5.201 4.350 0.213 0.000 0.301 159 T C -0.690 174.096 174.700 0.144 0.000 1.158 159 T CA -0.600 61.558 62.100 0.097 0.000 1.007 159 T CB 1.469 70.386 68.868 0.082 0.000 1.186 159 T HN 0.610 nan 8.240 nan 0.000 0.499 160 V N -1.767 118.264 119.914 0.195 0.000 2.925 160 V HA 0.862 5.110 4.120 0.213 0.000 0.311 160 V C -0.016 176.247 176.094 0.281 0.000 1.104 160 V CA -1.207 61.215 62.300 0.203 0.000 0.954 160 V CB 1.413 33.343 31.823 0.179 0.000 1.022 160 V HN 1.115 nan 8.190 nan 0.000 0.427 161 K N 2.402 122.910 120.400 0.179 0.000 2.401 161 K HA 0.316 4.764 4.320 0.213 0.000 0.278 161 K C -1.079 175.714 176.600 0.322 0.000 1.018 161 K CA 0.087 56.437 56.287 0.105 0.000 0.981 161 K CB 0.368 32.731 32.500 -0.228 0.000 0.933 161 K HN 1.114 nan 8.250 nan 0.000 0.477 162 W N 2.925 124.265 121.300 0.067 0.000 3.032 162 W HA 0.450 5.240 4.660 0.217 0.000 0.335 162 W C -1.382 175.148 176.519 0.019 0.000 1.154 162 W CA -1.121 56.155 57.345 -0.115 0.000 1.204 162 W CB 1.591 30.932 29.460 -0.199 0.000 1.416 162 W HN 0.691 nan 8.180 nan 0.000 0.521 163 D N 4.427 124.482 120.400 -0.574 0.000 2.233 163 D HA 0.201 4.968 4.640 0.213 0.000 0.240 163 D C -0.508 175.208 176.300 -0.973 0.000 1.074 163 D CA -0.588 53.125 54.000 -0.478 0.000 0.838 163 D CB 1.759 42.532 40.800 -0.045 0.000 1.124 163 D HN 0.316 nan 8.370 nan 0.000 0.475 164 R N 2.560 122.597 120.500 -0.771 0.000 2.265 164 R HA 0.290 4.758 4.340 0.213 0.000 0.314 164 R C -0.458 175.654 176.300 -0.314 0.000 1.053 164 R CA -0.412 55.298 56.100 -0.649 0.000 0.931 164 R CB 0.656 30.742 30.300 -0.357 0.000 1.024 164 R HN 0.336 nan 8.270 nan 0.000 0.457 165 R N 3.349 123.712 120.500 -0.229 0.000 2.388 165 R HA 0.113 4.581 4.340 0.213 0.000 0.314 165 R C -1.206 175.032 176.300 -0.103 0.000 0.959 165 R CA -0.831 55.120 56.100 -0.249 0.000 0.851 165 R CB 1.533 31.497 30.300 -0.560 0.000 1.168 165 R HN 0.664 nan 8.270 nan 0.000 0.472 166 D N 1.125 121.482 120.400 -0.072 0.000 2.450 166 D HA 0.113 4.880 4.640 0.213 0.000 0.247 166 D C 1.169 177.461 176.300 -0.013 0.000 1.162 166 D CA 1.807 55.794 54.000 -0.021 0.000 0.879 166 D CB 0.608 41.396 40.800 -0.020 0.000 1.163 166 D HN 0.741 nan 8.370 nan 0.000 0.472 167 G N 2.796 111.609 108.800 0.022 0.000 2.168 167 G HA2 -0.317 3.770 3.960 0.213 0.000 0.257 167 G HA3 -0.317 3.770 3.960 0.213 0.000 0.257 167 G C 0.128 175.042 174.900 0.024 0.000 0.997 167 G CA 0.199 45.315 45.100 0.027 0.000 0.708 167 G HN 0.578 nan 8.290 nan 0.000 0.520 168 Q N 0.181 119.996 119.800 0.024 0.000 2.316 168 Q HA 0.553 5.021 4.340 0.213 0.000 0.264 168 Q C -0.231 175.838 176.000 0.115 0.000 0.987 168 Q CA -0.475 55.350 55.803 0.037 0.000 0.852 168 Q CB 1.697 30.394 28.738 -0.069 0.000 1.287 168 Q HN 0.222 nan 8.270 nan 0.000 0.448 169 S N 1.986 117.739 115.700 0.089 0.000 2.549 169 S HA 0.234 4.831 4.470 0.213 0.000 0.279 169 S C -0.569 174.031 174.600 0.001 0.000 1.321 169 S CA -0.410 57.797 58.200 0.010 0.000 1.054 169 S CB 0.297 63.504 63.200 0.012 0.000 0.899 169 S HN 0.360 nan 8.310 nan 0.000 0.497 170 L N 4.630 125.653 121.223 -0.332 0.000 2.313 170 L HA 0.466 4.934 4.340 0.213 0.000 0.283 170 L C -0.503 176.096 176.870 -0.452 0.000 1.013 170 L CA -0.211 54.322 54.840 -0.512 0.000 0.816 170 L CB 1.035 42.577 42.059 -0.862 0.000 1.236 170 L HN 0.486 nan 8.230 nan 0.000 0.419 171 N N 3.917 122.447 118.700 -0.284 0.000 2.438 171 N HA 0.509 5.377 4.740 0.213 0.000 0.282 171 N C -1.313 174.028 175.510 -0.281 0.000 1.037 171 N CA -0.245 52.669 53.050 -0.226 0.000 0.942 171 N CB 2.199 40.619 38.487 -0.112 0.000 1.136 171 N HN 0.353 nan 8.380 nan 0.000 0.481 172 V N 2.746 122.397 119.914 -0.439 0.000 2.735 172 V HA 0.465 4.712 4.120 0.213 0.000 0.310 172 V C -0.547 175.279 176.094 -0.446 0.000 1.061 172 V CA -0.867 61.132 62.300 -0.501 0.000 0.913 172 V CB 2.166 33.453 31.823 -0.893 0.000 1.005 172 V HN 0.422 nan 8.190 nan 0.000 0.428 173 L N 5.325 126.426 121.223 -0.202 0.000 2.372 173 L HA 0.746 5.214 4.340 0.213 0.000 0.274 173 L C -0.869 176.001 176.870 0.000 0.000 0.988 173 L CA -0.105 54.680 54.840 -0.091 0.000 0.833 173 L CB 1.785 43.817 42.059 -0.046 0.000 1.236 173 L HN 0.448 nan 8.230 nan 0.000 0.410 174 V N 3.987 123.942 119.914 0.068 0.000 2.384 174 V HA 0.756 5.004 4.120 0.213 0.000 0.287 174 V C 0.096 176.286 176.094 0.160 0.000 1.020 174 V CA -0.127 62.281 62.300 0.179 0.000 0.850 174 V CB 1.747 33.765 31.823 0.325 0.000 0.987 174 V HN 0.896 nan 8.190 nan 0.000 0.436 175 T N 1.735 116.335 114.554 0.076 0.000 2.906 175 T HA 0.795 5.273 4.350 0.213 0.000 0.295 175 T C -1.204 173.401 174.700 -0.159 0.000 1.061 175 T CA -0.657 61.396 62.100 -0.078 0.000 1.000 175 T CB 2.207 71.024 68.868 -0.086 0.000 1.103 175 T HN 0.392 nan 8.240 nan 0.000 0.486 176 F N 2.544 122.116 119.950 -0.631 0.000 2.562 176 F HA 0.559 5.217 4.527 0.218 0.000 0.319 176 F C -0.964 174.602 175.800 -0.389 0.000 1.154 176 F CA -1.075 56.575 58.000 -0.583 0.000 0.931 176 F CB 1.744 40.126 39.000 -1.030 0.000 1.198 176 F HN 0.725 nan 8.300 nan 0.000 0.444 177 N N 8.263 126.426 118.700 -0.895 0.000 2.469 177 N HA 0.331 5.198 4.740 0.213 0.000 0.253 177 N C -2.079 172.845 175.510 -0.976 0.000 0.970 177 N CA -2.333 50.306 53.050 -0.685 0.000 0.940 177 N CB 2.164 40.411 38.487 -0.400 0.000 1.128 177 N HN 0.364 nan 8.380 nan 0.000 0.503 178 P HA -0.056 nan 4.420 nan 0.000 0.222 178 P C 0.817 177.957 177.300 -0.268 0.000 1.147 178 P CA 0.775 63.606 63.100 -0.449 0.000 0.790 178 P CB 0.568 32.204 31.700 -0.107 0.000 0.780 179 S N 0.102 115.656 115.700 -0.242 0.000 2.371 179 S HA -0.075 4.522 4.470 0.213 0.000 0.224 179 S C 1.989 176.495 174.600 -0.156 0.000 1.029 179 S CA 2.109 60.218 58.200 -0.152 0.000 0.978 179 S CB -1.043 62.083 63.200 -0.124 0.000 0.833 179 S HN 0.441 nan 8.310 nan 0.000 0.466 180 T N -1.511 112.917 114.554 -0.210 0.000 3.022 180 T HA 0.289 4.767 4.350 0.213 0.000 0.250 180 T C 0.606 175.190 174.700 -0.194 0.000 1.060 180 T CA -0.167 61.829 62.100 -0.173 0.000 1.013 180 T CB -0.118 68.655 68.868 -0.158 0.000 0.982 180 T HN 0.307 nan 8.240 nan 0.000 0.508 181 R N 0.263 120.574 120.500 -0.316 0.000 3.878 181 R HA -0.116 4.351 4.340 0.213 0.000 0.330 181 R C -1.127 175.094 176.300 -0.131 0.000 1.186 181 R CA 0.474 56.425 56.100 -0.248 0.000 0.885 181 R CB -2.527 27.755 30.300 -0.029 0.000 1.377 181 R HN 0.415 nan 8.270 nan 0.000 0.523 182 N N 0.886 119.431 118.700 -0.257 0.000 2.444 182 N HA 0.268 5.136 4.740 0.213 0.000 0.271 182 N C -0.799 174.725 175.510 0.023 0.000 1.069 182 N CA -0.338 52.659 53.050 -0.088 0.000 0.965 182 N CB 0.960 39.384 38.487 -0.104 0.000 1.092 182 N HN 0.088 nan 8.380 nan 0.000 0.476 183 L N 3.281 124.633 121.223 0.214 0.000 2.264 183 L HA 0.420 4.888 4.340 0.213 0.000 0.287 183 L C -0.959 176.020 176.870 0.181 0.000 1.039 183 L CA -0.388 54.626 54.840 0.291 0.000 0.829 183 L CB 0.246 42.526 42.059 0.369 0.000 1.211 183 L HN 0.463 nan 8.230 nan 0.000 0.427 184 D N 4.205 124.672 120.400 0.113 0.000 2.163 184 D HA 0.483 5.251 4.640 0.213 0.000 0.248 184 D C -0.801 175.565 176.300 0.110 0.000 1.035 184 D CA -0.126 53.928 54.000 0.089 0.000 0.872 184 D CB 2.599 43.419 40.800 0.033 0.000 1.183 184 D HN 0.233 nan 8.370 nan 0.000 0.445 185 V N 1.923 121.902 119.914 0.108 0.000 2.531 185 V HA 0.365 4.612 4.120 0.213 0.000 0.301 185 V C -0.205 175.945 176.094 0.093 0.000 1.034 185 V CA -0.762 61.607 62.300 0.115 0.000 0.865 185 V CB 2.113 34.011 31.823 0.124 0.000 0.995 185 V HN 0.282 nan 8.190 nan 0.000 0.424 186 V N 3.769 123.727 119.914 0.073 0.000 2.483 186 V HA 0.878 5.125 4.120 0.213 0.000 0.297 186 V C 0.073 176.198 176.094 0.053 0.000 1.027 186 V CA -0.438 61.901 62.300 0.064 0.000 0.855 186 V CB 1.750 33.590 31.823 0.030 0.000 0.995 186 V HN 1.005 nan 8.190 nan 0.000 0.424 187 A N 3.526 126.413 122.820 0.111 0.000 2.365 187 A HA 1.000 5.448 4.320 0.213 0.000 0.318 187 A C -0.119 177.534 177.584 0.114 0.000 1.091 187 A CA -0.442 51.643 52.037 0.080 0.000 0.763 187 A CB 1.879 20.962 19.000 0.138 0.000 1.248 187 A HN 0.983 nan 8.150 nan 0.000 0.442 188 T N -0.921 113.624 114.554 -0.015 0.000 2.916 188 T HA 0.680 5.158 4.350 0.213 0.000 0.305 188 T C -0.850 173.808 174.700 -0.070 0.000 1.119 188 T CA -0.445 61.657 62.100 0.004 0.000 1.008 188 T CB 0.765 69.639 68.868 0.011 0.000 1.129 188 T HN 0.443 nan 8.240 nan 0.000 0.480 189 Y N 0.910 121.294 120.300 0.141 0.000 2.432 189 Y HA 0.392 5.070 4.550 0.213 0.000 0.322 189 Y C 2.256 178.182 175.900 0.043 0.000 1.246 189 Y CA -0.489 57.666 58.100 0.092 0.000 1.268 189 Y CB 1.656 40.190 38.460 0.123 0.000 1.276 189 Y HN 0.915 nan 8.280 nan 0.000 0.499 190 S N -0.919 114.913 115.700 0.221 0.000 2.493 190 S HA -0.190 4.408 4.470 0.213 0.000 0.243 190 S C 0.857 175.508 174.600 0.086 0.000 0.991 190 S CA 1.442 59.709 58.200 0.112 0.000 0.957 190 S CB -0.405 62.844 63.200 0.081 0.000 0.756 190 S HN 0.815 nan 8.310 nan 0.000 0.521 191 D N -0.160 120.302 120.400 0.104 0.000 2.349 191 D HA 0.258 5.025 4.640 0.213 0.000 0.214 191 D C 1.387 177.720 176.300 0.056 0.000 1.063 191 D CA 0.546 54.583 54.000 0.062 0.000 0.847 191 D CB -0.420 40.405 40.800 0.042 0.000 0.933 191 D HN 0.558 nan 8.370 nan 0.000 0.513 192 G N -0.193 108.651 108.800 0.072 0.000 2.194 192 G HA2 -0.255 3.832 3.960 0.213 0.000 0.236 192 G HA3 -0.255 3.832 3.960 0.213 0.000 0.236 192 G C 0.421 175.339 174.900 0.031 0.000 0.987 192 G CA 0.161 45.287 45.100 0.042 0.000 0.635 192 G HN 0.423 nan 8.290 nan 0.000 0.520 193 T N 1.426 116.022 114.554 0.070 0.000 2.902 193 T HA 0.423 4.901 4.350 0.213 0.000 0.301 193 T C 0.431 175.086 174.700 -0.074 0.000 1.012 193 T CA 0.708 62.813 62.100 0.008 0.000 1.151 193 T CB 1.207 70.157 68.868 0.137 0.000 0.946 193 T HN 0.627 nan 8.240 nan 0.000 0.542 194 R N 2.079 122.421 120.500 -0.263 0.000 2.750 194 R HA 0.522 4.989 4.340 0.213 0.000 0.281 194 R C -1.745 174.280 176.300 -0.457 0.000 0.972 194 R CA -0.762 55.197 56.100 -0.235 0.000 0.912 194 R CB 1.188 31.436 30.300 -0.087 0.000 1.187 194 R HN 0.607 nan 8.270 nan 0.000 0.464 195 Y N 0.970 121.324 120.300 0.091 0.000 2.442 195 Y HA 0.420 5.099 4.550 0.215 0.000 0.344 195 Y C -0.496 175.444 175.900 0.067 0.000 0.976 195 Y CA -0.831 57.332 58.100 0.106 0.000 1.040 195 Y CB 2.452 41.013 38.460 0.168 0.000 1.228 195 Y HN 0.482 nan 8.280 nan 0.000 0.451 196 E N 1.572 121.885 120.200 0.188 0.000 2.340 196 E HA 0.755 5.233 4.350 0.213 0.000 0.273 196 E C -1.699 174.972 176.600 0.118 0.000 0.891 196 E CA -1.174 55.300 56.400 0.124 0.000 0.757 196 E CB 3.495 33.240 29.700 0.076 0.000 1.231 196 E HN 0.342 nan 8.360 nan 0.000 0.439 197 V N 1.119 121.094 119.914 0.101 0.000 2.924 197 V HA 0.604 4.851 4.120 0.213 0.000 0.300 197 V C -1.706 174.452 176.094 0.107 0.000 1.227 197 V CA -0.240 62.119 62.300 0.099 0.000 0.954 197 V CB 2.190 34.065 31.823 0.086 0.000 1.055 197 V HN 0.666 nan 8.190 nan 0.000 0.429 198 S N 5.173 120.947 115.700 0.122 0.000 2.569 198 S HA 0.871 5.468 4.470 0.213 0.000 0.280 198 S C -1.851 172.885 174.600 0.227 0.000 1.111 198 S CA -0.398 57.888 58.200 0.143 0.000 0.887 198 S CB 1.848 65.101 63.200 0.089 0.000 1.095 198 S HN 1.182 nan 8.310 nan 0.000 0.476 199 Y N 1.541 121.882 120.300 0.068 0.000 2.482 199 Y HA 0.433 5.111 4.550 0.213 0.000 0.334 199 Y C -0.976 174.974 175.900 0.083 0.000 1.091 199 Y CA -0.556 57.586 58.100 0.069 0.000 1.027 199 Y CB 1.450 39.954 38.460 0.074 0.000 1.306 199 Y HN 0.758 nan 8.280 nan 0.000 0.446 200 E N 5.037 124.934 120.200 -0.505 0.000 2.167 200 E HA 0.541 5.018 4.350 0.213 0.000 0.284 200 E C -1.926 174.390 176.600 -0.474 0.000 1.016 200 E CA -0.495 55.693 56.400 -0.353 0.000 0.817 200 E CB 1.427 30.961 29.700 -0.277 0.000 1.080 200 E HN 0.506 nan 8.360 nan 0.000 0.397 201 V N 4.644 124.516 119.914 -0.069 0.000 2.851 201 V HA 0.192 4.439 4.120 0.213 0.000 0.307 201 V C -1.539 174.625 176.094 0.116 0.000 1.129 201 V CA -0.879 61.439 62.300 0.029 0.000 0.932 201 V CB 2.090 34.034 31.823 0.201 0.000 1.024 201 V HN 0.797 nan 8.190 nan 0.000 0.426 202 D N 4.807 125.227 120.400 0.034 0.000 2.411 202 D HA 0.162 4.930 4.640 0.213 0.000 0.225 202 D C 1.270 177.522 176.300 -0.081 0.000 1.156 202 D CA 0.306 54.310 54.000 0.007 0.000 0.874 202 D CB 1.766 42.533 40.800 -0.053 0.000 1.034 202 D HN 0.637 nan 8.370 nan 0.000 0.502 203 V N 3.126 122.963 119.914 -0.128 0.000 2.568 203 V HA -0.234 4.013 4.120 0.213 0.000 0.253 203 V C 2.064 177.957 176.094 -0.335 0.000 1.072 203 V CA 1.154 63.318 62.300 -0.227 0.000 1.084 203 V CB -0.658 30.967 31.823 -0.330 0.000 0.676 203 V HN 0.390 nan 8.190 nan 0.000 0.469 204 R N 1.843 121.994 120.500 -0.582 0.000 2.152 204 R HA -0.070 4.398 4.340 0.213 0.000 0.232 204 R C 2.443 178.385 176.300 -0.598 0.000 1.117 204 R CA 1.619 57.024 56.100 -1.158 0.000 0.981 204 R CB -0.485 29.040 30.300 -1.290 0.000 0.870 204 R HN 0.815 nan 8.270 nan 0.000 0.451 205 S N -0.965 114.556 115.700 -0.298 0.000 2.575 205 S HA 0.083 4.681 4.470 0.213 0.000 0.215 205 S C 1.575 176.147 174.600 -0.047 0.000 0.966 205 S CA -0.075 58.046 58.200 -0.132 0.000 0.911 205 S CB 0.607 63.753 63.200 -0.090 0.000 0.780 205 S HN 0.016 nan 8.310 nan 0.000 0.514 206 V N 0.419 120.304 119.914 -0.048 0.000 3.151 206 V HA 0.446 4.694 4.120 0.213 0.000 0.241 206 V C 0.432 176.557 176.094 0.051 0.000 1.173 206 V CA 0.387 62.693 62.300 0.009 0.000 1.154 206 V CB -0.051 31.776 31.823 0.007 0.000 0.898 206 V HN 0.384 nan 8.190 nan 0.000 0.473 207 L N 1.468 122.741 121.223 0.083 0.000 2.333 207 L HA 0.526 4.993 4.340 0.213 0.000 0.263 207 L C -2.520 174.586 176.870 0.394 0.000 1.014 207 L CA -1.927 53.016 54.840 0.173 0.000 0.820 207 L CB 2.518 44.654 42.059 0.128 0.000 1.352 207 L HN -0.001 nan 8.230 nan 0.000 0.421 208 P HA 0.083 nan 4.420 nan 0.000 0.273 208 P C -0.196 177.221 177.300 0.196 0.000 1.250 208 P CA -0.228 63.043 63.100 0.286 0.000 0.793 208 P CB 0.868 32.657 31.700 0.148 0.000 1.011 209 E N -0.193 119.831 120.200 -0.294 0.000 2.118 209 E HA -0.152 4.325 4.350 0.213 0.000 0.195 209 E C -0.089 176.301 176.600 -0.350 0.000 0.992 209 E CA 1.487 57.398 56.400 -0.815 0.000 0.804 209 E CB -0.123 29.109 29.700 -0.779 0.000 0.741 209 E HN 0.483 nan 8.360 nan 0.000 0.458 210 W N 0.751 121.988 121.300 -0.105 0.000 2.529 210 W HA 0.385 5.167 4.660 0.204 0.000 0.321 210 W C -0.255 176.246 176.519 -0.029 0.000 1.047 210 W CA -0.743 56.571 57.345 -0.052 0.000 1.216 210 W CB 1.280 30.665 29.460 -0.125 0.000 1.357 210 W HN -0.231 nan 8.180 nan 0.000 0.489 211 V N 0.392 120.411 119.914 0.176 0.000 3.167 211 V HA 0.706 4.954 4.120 0.213 0.000 0.310 211 V C -0.649 175.459 176.094 0.022 0.000 1.207 211 V CA -1.825 60.514 62.300 0.065 0.000 1.059 211 V CB 2.201 34.022 31.823 -0.003 0.000 1.079 211 V HN 0.548 nan 8.190 nan 0.000 0.446 212 R N 0.120 120.573 120.500 -0.078 0.000 2.803 212 R HA 0.866 5.334 4.340 0.213 0.000 0.276 212 R C -1.143 174.972 176.300 -0.308 0.000 0.978 212 R CA -0.576 55.448 56.100 -0.127 0.000 0.939 212 R CB 2.287 32.515 30.300 -0.119 0.000 1.179 212 R HN 0.995 nan 8.270 nan 0.000 0.472 213 V N -1.420 118.311 119.914 -0.305 0.000 2.864 213 V HA 1.023 5.271 4.120 0.213 0.000 0.314 213 V C 0.048 175.880 176.094 -0.436 0.000 1.073 213 V CA -0.352 61.652 62.300 -0.493 0.000 0.956 213 V CB 1.693 33.297 31.823 -0.364 0.000 1.023 213 V HN 0.966 nan 8.190 nan 0.000 0.435 214 G N 1.325 109.582 108.800 -0.904 0.000 2.364 214 G HA2 0.607 4.694 3.960 0.213 0.000 0.286 214 G HA3 0.607 4.694 3.960 0.213 0.000 0.286 214 G C -2.063 172.227 174.900 -1.017 0.000 1.241 214 G CA -0.622 44.015 45.100 -0.771 0.000 0.887 214 G HN 0.755 nan 8.290 nan 0.000 0.484 215 F N -0.165 119.639 119.950 -0.244 0.000 2.603 215 F HA 0.848 5.468 4.527 0.154 0.000 0.317 215 F C 0.391 176.243 175.800 0.087 0.000 1.066 215 F CA -0.754 57.203 58.000 -0.072 0.000 0.941 215 F CB 2.654 41.447 39.000 -0.346 0.000 1.291 215 F HN 0.551 nan 8.300 nan 0.000 0.472 216 S N 0.885 116.657 115.700 0.120 0.000 2.546 216 S HA 0.943 5.540 4.470 0.213 0.000 0.274 216 S C -1.457 173.052 174.600 -0.151 0.000 1.121 216 S CA -0.239 57.891 58.200 -0.116 0.000 0.887 216 S CB 1.532 64.458 63.200 -0.456 0.000 1.094 216 S HN 1.124 nan 8.310 nan 0.000 0.474 217 A N 1.730 124.422 122.820 -0.213 0.000 2.606 217 A HA 1.013 5.460 4.320 0.213 0.000 0.293 217 A C -0.912 176.456 177.584 -0.361 0.000 1.082 217 A CA -0.163 51.655 52.037 -0.366 0.000 0.685 217 A CB 1.130 19.806 19.000 -0.539 0.000 1.284 217 A HN 1.835 nan 8.150 nan 0.000 0.408 218 A N -0.153 122.412 122.820 -0.426 0.000 2.610 218 A HA 0.896 5.343 4.320 0.213 0.000 0.291 218 A C -0.768 176.759 177.584 -0.095 0.000 1.086 218 A CA -0.182 51.730 52.037 -0.209 0.000 0.677 218 A CB 1.190 20.124 19.000 -0.109 0.000 1.278 218 A HN 1.630 nan 8.150 nan 0.000 0.414 219 S N -0.694 115.009 115.700 0.006 0.000 2.575 219 S HA 0.667 5.265 4.470 0.213 0.000 0.278 219 S C 0.490 175.102 174.600 0.021 0.000 1.139 219 S CA -0.041 58.204 58.200 0.074 0.000 0.954 219 S CB 1.714 65.028 63.200 0.189 0.000 1.054 219 S HN 1.491 nan 8.310 nan 0.000 0.483 220 G N 1.266 110.043 108.800 -0.039 0.000 3.411 220 G HA2 0.217 4.305 3.960 0.213 0.000 0.186 220 G HA3 0.217 4.305 3.960 0.213 0.000 0.186 220 G C 0.596 175.480 174.900 -0.027 0.000 1.766 220 G CA -0.093 44.975 45.100 -0.052 0.000 0.971 220 G HN 0.602 nan 8.290 nan 0.000 0.590 221 E N 0.284 120.438 120.200 -0.077 0.000 2.152 221 E HA 0.002 4.479 4.350 0.213 0.000 0.192 221 E C 0.722 177.329 176.600 0.011 0.000 0.983 221 E CA 0.648 57.039 56.400 -0.015 0.000 0.818 221 E CB 0.019 29.694 29.700 -0.043 0.000 0.758 221 E HN 0.253 nan 8.360 nan 0.000 0.467 222 Q N 0.102 119.790 119.800 -0.186 0.000 2.230 222 Q HA 0.338 4.806 4.340 0.213 0.000 0.248 222 Q C -0.743 175.168 176.000 -0.149 0.000 0.915 222 Q CA -0.374 55.249 55.803 -0.299 0.000 0.900 222 Q CB 0.945 29.410 28.738 -0.455 0.000 1.229 222 Q HN 0.073 nan 8.270 nan 0.000 0.439 223 Y N -1.720 118.551 120.300 -0.048 0.000 2.644 223 Y HA 0.765 5.441 4.550 0.210 0.000 0.338 223 Y C -0.865 175.040 175.900 0.008 0.000 1.119 223 Y CA -1.296 56.806 58.100 0.002 0.000 1.060 223 Y CB 1.469 39.933 38.460 0.006 0.000 1.294 223 Y HN 0.600 nan 8.280 nan 0.000 0.472 224 Q N -0.729 119.189 119.800 0.198 0.000 2.721 224 Q HA 0.449 4.916 4.340 0.213 0.000 0.282 224 Q C -1.643 174.330 176.000 -0.045 0.000 0.932 224 Q CA -0.985 54.838 55.803 0.034 0.000 0.816 224 Q CB 1.725 30.401 28.738 -0.104 0.000 1.506 224 Q HN 0.895 nan 8.270 nan 0.000 0.399 225 T N -0.862 113.664 114.554 -0.047 0.000 2.904 225 T HA 0.472 4.950 4.350 0.213 0.000 0.290 225 T C -0.605 173.992 174.700 -0.171 0.000 1.018 225 T CA -0.222 61.875 62.100 -0.005 0.000 1.075 225 T CB 0.363 69.255 68.868 0.041 0.000 0.986 225 T HN 0.616 nan 8.240 nan 0.000 0.523 226 H N 0.250 119.364 119.070 0.073 0.000 2.791 226 H HA 0.407 5.099 4.556 0.226 0.000 0.272 226 H C -0.475 174.873 175.328 0.032 0.000 1.188 226 H CA -0.537 55.547 56.048 0.060 0.000 1.436 226 H CB 0.738 30.502 29.762 0.003 0.000 1.467 226 H HN 0.651 nan 8.280 nan 0.000 0.500 227 T N 3.670 118.317 114.554 0.156 0.000 2.743 227 T HA 0.184 4.661 4.350 0.213 0.000 0.292 227 T C -0.064 174.700 174.700 0.108 0.000 0.972 227 T CA -0.640 61.523 62.100 0.105 0.000 0.967 227 T CB 0.591 69.524 68.868 0.108 0.000 0.926 227 T HN 0.217 nan 8.240 nan 0.000 0.459 228 L N 4.147 125.350 121.223 -0.033 0.000 2.278 228 L HA 0.358 4.826 4.340 0.213 0.000 0.287 228 L C 0.986 177.911 176.870 0.092 0.000 1.072 228 L CA 0.334 55.114 54.840 -0.100 0.000 0.819 228 L CB 0.321 42.093 42.059 -0.479 0.000 1.176 228 L HN 0.631 nan 8.230 nan 0.000 0.435 229 E N 1.887 122.225 120.200 0.230 0.000 2.166 229 E HA 0.107 4.585 4.350 0.213 0.000 0.192 229 E C -0.049 176.799 176.600 0.414 0.000 0.967 229 E CA 0.706 57.289 56.400 0.306 0.000 0.840 229 E CB 0.303 30.121 29.700 0.197 0.000 0.795 229 E HN 0.746 nan 8.360 nan 0.000 0.470 230 S N -0.914 115.038 115.700 0.420 0.000 2.596 230 S HA 0.559 5.156 4.470 0.213 0.000 0.270 230 S C -2.033 172.902 174.600 0.559 0.000 1.155 230 S CA -1.043 57.372 58.200 0.358 0.000 0.827 230 S CB 1.911 65.246 63.200 0.224 0.000 1.130 230 S HN 0.225 nan 8.310 nan 0.000 0.467 231 W N 1.730 123.203 121.300 0.289 0.000 4.020 231 W HA 0.610 5.415 4.660 0.242 0.000 0.293 231 W C -1.711 175.057 176.519 0.416 0.000 1.236 231 W CA -0.155 57.448 57.345 0.430 0.000 1.265 231 W CB 1.172 30.962 29.460 0.549 0.000 1.248 231 W HN 1.315 nan 8.180 nan 0.000 0.501 232 S N 4.892 120.764 115.700 0.286 0.000 2.536 232 S HA 0.879 5.476 4.470 0.213 0.000 0.287 232 S C -1.659 172.806 174.600 -0.225 0.000 1.101 232 S CA -0.604 57.541 58.200 -0.091 0.000 0.950 232 S CB 2.454 65.643 63.200 -0.019 0.000 1.056 232 S HN 0.707 nan 8.310 nan 0.000 0.481 233 F N 1.290 120.727 119.950 -0.855 0.000 2.591 233 F HA 0.739 5.407 4.527 0.235 0.000 0.309 233 F C -0.683 174.715 175.800 -0.669 0.000 1.098 233 F CA -0.010 57.532 58.000 -0.764 0.000 0.937 233 F CB 2.284 40.589 39.000 -1.158 0.000 1.250 233 F HN 0.850 nan 8.300 nan 0.000 0.447 234 T N 3.416 117.398 114.554 -0.954 0.000 2.933 234 T HA 0.655 5.132 4.350 0.213 0.000 0.305 234 T C -1.831 172.497 174.700 -0.619 0.000 1.092 234 T CA -0.417 61.348 62.100 -0.558 0.000 1.008 234 T CB 1.422 70.104 68.868 -0.311 0.000 1.102 234 T HN 0.799 nan 8.240 nan 0.000 0.469 235 S N 2.189 117.756 115.700 -0.223 0.000 2.546 235 S HA 0.773 5.370 4.470 0.213 0.000 0.272 235 S C -1.480 173.132 174.600 0.020 0.000 1.140 235 S CA -0.377 57.805 58.200 -0.030 0.000 0.920 235 S CB 1.756 65.073 63.200 0.195 0.000 1.083 235 S HN 0.832 nan 8.310 nan 0.000 0.476 236 T N 4.329 118.896 114.554 0.022 0.000 3.032 236 T HA 0.397 4.874 4.350 0.213 0.000 0.312 236 T C -0.847 173.835 174.700 -0.029 0.000 1.078 236 T CA -0.566 61.528 62.100 -0.010 0.000 1.028 236 T CB 0.946 69.793 68.868 -0.033 0.000 1.091 236 T HN 0.599 nan 8.240 nan 0.000 0.457 237 L N 3.567 124.743 121.223 -0.078 0.000 2.410 237 L HA 0.449 4.916 4.340 0.213 0.000 0.273 237 L C -0.832 175.923 176.870 -0.191 0.000 1.152 237 L CA -0.463 54.292 54.840 -0.141 0.000 0.855 237 L CB 0.322 42.246 42.059 -0.225 0.000 1.129 237 L HN 0.356 nan 8.230 nan 0.000 0.463 238 L N 3.271 124.385 121.223 -0.182 0.000 2.350 238 L HA 0.455 4.922 4.340 0.213 0.000 0.260 238 L C -0.598 176.147 176.870 -0.208 0.000 1.015 238 L CA -0.465 54.250 54.840 -0.209 0.000 0.821 238 L CB 1.467 43.472 42.059 -0.090 0.000 1.370 238 L HN 0.164 nan 8.230 nan 0.000 0.416 239 Y N 0.069 120.366 120.300 -0.005 0.000 2.346 239 Y HA 0.524 5.203 4.550 0.215 0.000 0.330 239 Y C 0.587 176.482 175.900 -0.008 0.000 1.178 239 Y CA -0.051 58.048 58.100 -0.001 0.000 1.331 239 Y CB 0.953 39.412 38.460 -0.002 0.000 1.253 239 Y HN 0.445 nan 8.280 nan 0.000 0.529 240 T N 2.130 116.784 114.554 0.167 0.000 2.900 240 T HA 0.897 5.375 4.350 0.213 0.000 0.295 240 T C -0.819 173.920 174.700 0.065 0.000 1.044 240 T CA -0.548 61.598 62.100 0.077 0.000 0.995 240 T CB 1.730 70.622 68.868 0.041 0.000 1.072 240 T HN 0.835 nan 8.240 nan 0.000 0.473 241 A N 0.000 122.838 122.820 0.029 0.000 2.254 241 A HA 0.000 4.448 4.320 0.213 0.000 0.244 241 A CA 0.000 nan 52.037 nan 0.000 0.836 241 A CB 0.000 19.128 19.000 0.213 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486